CN1C2=CN=C(N=C2N(CC(C1=O)(F)F)C3CCCCC3)NC4=C(C=C(C=C4)C(=O)O)OC
Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
SMILES: CN1C2=CN=C(N=C2N(CC(C1=O)(F)F)C3CCCCC3)NC4=C(C=C(C=C4)C(=O)O)OC

Molecular Processing

Molecular formula
C22H25F2N5O4
Molecular weight
461.47
Exact mass
461.1875
XLogP
3.68
TPSA
107.89
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
33
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.455
Molar refractivity
117.84

Supplementary Information

InChIKey: ZJJQPFRCTQEAIS-UHFFFAOYSA-N
Synonyme
4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-benzoic acidSCHEMBL15593714-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acid4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acid
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