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

C29H22Cl2N4O3 — CID 147248103

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ncccc1Cl)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C29H22Cl2N4O3/c30-22-9-10-23-21(14-22)15-26(36)25(13-19-3-1-11-32-16-19)35(29(23)38)17-18-5-7-20(8-6-18)28(37)34-27-24(31)4-2-12-33-27/h1-12,14,16,25H,13,15,17H2,(H,33,34,37)/t25-/m1/s1
InChIKeyCMCZIDZKLZWFBJ-RUZDIDTESA-N
MW545.43 g/mol
LogP5.41
Rot. Bonds6

About 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

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 (PubChem CID 147248103) has the molecular formula C29H22Cl2N4O3 and a molecular weight of 545.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-chloro-2-pyridinyl)benzamide
PubChem CID147248103
Molecular FormulaC29H22Cl2N4O3
Molecular Weight545.43 g/mol
Exact Mass544.11
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-chloro-2-pyridinyl)benzamide
SMILESO=C(Nc1ncccc1Cl)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C29H22Cl2N4O3/c30-22-9-10-23-21(14-22)15-26(36)25(13-19-3-1-11-32-16-19)35(29(23)38)17-18-5-7-20(8-6-18)28(37)34-27-24(31)4-2-12-33-27/h1-12,14,16,25H,13,15,17H2,(H,33,34,37)/t25-/m1/s1
InChIKeyCMCZIDZKLZWFBJ-RUZDIDTESA-N
XLogP5.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(4-chlorophenyl)sulfonylbenzamide
CID 158304092
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-[[(3R)-7-chloro-3-[(2-methylphenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
CID 147712792
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
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]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
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
(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
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]-N-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzamide
CID 137253150
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-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 157411174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncccc1Cl)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1.
What is the InChIKey of 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?
The InChIKey is CMCZIDZKLZWFBJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H22Cl2N4O3/c30-22-9-10-23-21(14-22)15-26(36)25(13-19-3-1-11-32-16-19)35(29(23)38)17-18-5-7-20(8-6-18)28(37)34-27-24(31)4-2-12-33-27/h1-12,14,16,25H,13,15,17H2,(H,33,34,37)/t25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147248103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).