CC1=C(C=CC(=C1)C(=O)O)NC2=NC=C3C(=N2)N(CC(C(=O)N3C)(F)F)C4CCCC4
Название: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzoic acid
SMILES: CC1=C(C=CC(=C1)C(=O)O)NC2=NC=C3C(=N2)N(CC(C(=O)N3C)(F)F)C4CCCC4

Molecular Processing

Molecular formula
C21H23F2N5O3
Molecular weight
431.44
Exact mass
431.1769
XLogP
3.59
TPSA
98.66
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
31
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
111.41

Supplementary Information

InChIKey: APUDYQSELWZNKJ-UHFFFAOYSA-N
Синонимы
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methyl-benzoic acidSCHEMBL15605204-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methylbenzoic acid
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