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

C28H22ClN5O3 — CID 159347390

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C28H22ClN5O3/c29-22-8-9-23-21(14-22)15-25(35)24(13-19-3-1-10-30-16-19)34(27(23)37)17-18-4-6-20(7-5-18)26(36)33-28-31-11-2-12-32-28/h1-12,14,16,24H,13,15,17H2,(H,31,32,33,36)/t24-/m1/s1
InChIKeyLGWZUNMHNUDKHU-XMMPIXPASA-N
MW511.97 g/mol
LogP4.16
Rot. Bonds6

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide (PubChem CID 159347390) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 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-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide
PubChem CID159347390
Molecular FormulaC28H22ClN5O3
Molecular Weight511.97 g/mol
Exact Mass511.14
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C28H22ClN5O3/c29-22-8-9-23-21(14-22)15-25(35)24(13-19-3-1-10-30-16-19)34(27(23)37)17-18-4-6-20(7-5-18)26(36)33-28-31-11-2-12-32-28/h1-12,14,16,24H,13,15,17H2,(H,31,32,33,36)/t24-/m1/s1
InChIKeyLGWZUNMHNUDKHU-XMMPIXPASA-N
XLogP4.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[(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-[[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
(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)-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
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

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-pyrimidin-2-ylbenzamide?
The IUPAC name of 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) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide.
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-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide is O=C(Nc1ncccn1)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-pyrimidin-2-ylbenzamide?
The InChIKey is LGWZUNMHNUDKHU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22ClN5O3/c29-22-8-9-23-21(14-22)15-25(35)24(13-19-3-1-10-30-16-19)34(27(23)37)17-18-4-6-20(7-5-18)26(36)33-28-31-11-2-12-32-28/h1-12,14,16,24H,13,15,17H2,(H,31,32,33,36)/t24-/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-pyrimidin-2-ylbenzamide?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyrimidin-2-ylbenzamide has a molecular weight of 511.97 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 159347390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).