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

C28H21Cl2N5O3 — CID 167642407

IUPAC2-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
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3CC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C28H21Cl2N5O3/c29-19-12-18-13-24(36)23(14-20-5-1-3-9-31-20)35(28(38)26(18)33-15-19)16-17-7-8-21(22(30)11-17)27(37)34-25-6-2-4-10-32-25/h1-12,15,23H,13-14,16H2,(H,32,34,37)
InChIKeyTWCCNHMOFQXEGU-UHFFFAOYSA-N
MW546.41 g/mol
LogP4.81
Rot. Bonds6

About 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

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 (PubChem CID 167642407) has the molecular formula C28H21Cl2N5O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167642407
Molecular FormulaC28H21Cl2N5O3
Molecular Weight546.41 g/mol
Exact Mass545.10
IUPAC Name2-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
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3CC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C28H21Cl2N5O3/c29-19-12-18-13-24(36)23(14-20-5-1-3-9-31-20)35(28(38)26(18)33-15-19)16-17-7-8-21(22(30)11-17)27(37)34-25-6-2-4-10-32-25/h1-12,15,23H,13-14,16H2,(H,32,34,37)
InChIKeyTWCCNHMOFQXEGU-UHFFFAOYSA-N
XLogP4.81
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 167642408
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167644368
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167666572
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 167602973
2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167548226
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167564367
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
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167535435
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-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167574796
2-chloro-4-[[8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 164916614
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid
CID 158459452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ncc(Cl)cc3CC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is TWCCNHMOFQXEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N5O3/c29-19-12-18-13-24(36)23(14-20-5-1-3-9-31-20)35(28(38)26(18)33-15-19)16-17-7-8-21(22(30)11-17)27(37)34-25-6-2-4-10-32-25/h1-12,15,23H,13-14,16H2,(H,32,34,37).
What are the key properties of 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?
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 has a molecular weight of 546.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).