COC1=CC2=C(C=C1)NC(=O)N(CC2)C3CCN(CC3)C4=NC=NC(=C4)C(=O)O
이름: 6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILES: COC1=CC2=C(C=C1)NC(=O)N(CC2)C3CCN(CC3)C4=NC=NC(=C4)C(=O)O

Molecular Processing

Molecular formula
C20H23N5O4
Molecular weight
397.44
Exact mass
397.175
XLogP
2.24
TPSA
107.89
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
29
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
106.65

Supplementary Information

InChIKey: AVAZVUQCIZMICH-UHFFFAOYSA-N
동의어
SCHEMBL2258764AVAZVUQCIZMICH-UHFFFAOYSA-N6-[4-(7-methoxy-2-oxo-1,2,4,5-tetra-hydro-1,3-benzodiazepin-3-yl)-piperidin-1-yl]-pyrimidine-4-carboxylic acid6-[4-(7-methoxy-2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidin-1-yl]-pyrimidine-4-carboxylic acid6-[4-(7-methoxy-2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidin-1-yl]pyrimidine-4-carboxylic acid
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