4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide

C31H26ClN3O3 — CID 147712792

IUPAC4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCc1ccccc1C[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C31H26ClN3O3/c1-20-6-2-3-7-23(20)17-27-28(36)18-24-16-25(32)13-14-26(24)31(38)35(27)19-21-9-11-22(12-10-21)30(37)34-29-8-4-5-15-33-29/h2-16,27H,17-19H2,1H3,(H,33,34,37)/t27-/m1/s1
InChIKeyGVATXXZJDMKISZ-HHHXNRCGSA-N
MW524.02 g/mol
LogP5.67
Rot. Bonds6

About 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide

4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 147712792) has the molecular formula C31H26ClN3O3 and a molecular weight of 524.02 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID147712792
Molecular FormulaC31H26ClN3O3
Molecular Weight524.02 g/mol
Exact Mass523.17
IUPAC Name4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESCc1ccccc1C[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C31H26ClN3O3/c1-20-6-2-3-7-23(20)17-27-28(36)18-24-16-25(32)13-14-26(24)31(38)35(27)19-21-9-11-22(12-10-21)30(37)34-29-8-4-5-15-33-29/h2-16,27H,17-19H2,1H3,(H,33,34,37)/t27-/m1/s1
InChIKeyGVATXXZJDMKISZ-HHHXNRCGSA-N
XLogP5.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
CID 149370176
4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 157160398
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide
CID 159347390
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-chloro-2-pyridinyl)benzamide
CID 147248103
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
CID 157337796
4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 147161238
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid;4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methoxypyrimidin-2-yl)benzamide;methane;5-methoxypyrimidin-2-amine
CID 159082078
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide
CID 158304092
(3R)-7-chloro-3-(pyridin-2-ylmethyl)-2-[[4-(1H-pyrrolo[3,2-b]pyridine-3-carbonyl)phenyl]methyl]-3,5-dihydro-2-benzazepine-1,4-dione
CID 157060520
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 158489276
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid
CID 158459452
2-chloro-4-[[3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167642407

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide (CID 147712792) is 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide is Cc1ccccc1C[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is GVATXXZJDMKISZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H26ClN3O3/c1-20-6-2-3-7-23(20)17-27-28(36)18-24-16-25(32)13-14-26(24)31(38)35(27)19-21-9-11-22(12-10-21)30(37)34-29-8-4-5-15-33-29/h2-16,27H,17-19H2,1H3,(H,33,34,37)/t27-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 524.02 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 147712792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).