4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid

C32H26ClN3O5 — CID 147189309

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid
SMILESCNC(=O)c1cccc(-c2cc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)ccc2C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5/c1-34-30(38)21-6-4-5-20(14-21)27-13-19(8-10-26(27)32(40)41)18-36-28(17-24-7-2-3-12-35-24)29(37)16-22-15-23(33)9-11-25(22)31(36)39/h2-15,28H,16-18H2,1H3,(H,34,38)(H,40,41)/t28-/m1/s1
InChIKeyCBCYLSDLZWWRQO-MUUNZHRXSA-N
MW568.03 g/mol
LogP4.84
Rot. Bonds7

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid (PubChem CID 147189309) has the molecular formula C32H26ClN3O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid
PubChem CID147189309
Molecular FormulaC32H26ClN3O5
Molecular Weight568.03 g/mol
Exact Mass567.16
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid
SMILESCNC(=O)c1cccc(-c2cc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)ccc2C(=O)O)c1
InChIInChI=1S/C32H26ClN3O5/c1-34-30(38)21-6-4-5-20(14-21)27-13-19(8-10-26(27)32(40)41)18-36-28(17-24-7-2-3-12-35-24)29(37)16-22-15-23(33)9-11-25(22)31(36)39/h2-15,28H,16-18H2,1H3,(H,34,38)(H,40,41)/t28-/m1/s1
InChIKeyCBCYLSDLZWWRQO-MUUNZHRXSA-N
XLogP4.84
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid (CID 147189309) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid is CNC(=O)c1cccc(-c2cc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)ccc2C(=O)O)c1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid?
The InChIKey is CBCYLSDLZWWRQO-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H26ClN3O5/c1-34-30(38)21-6-4-5-20(14-21)27-13-19(8-10-26(27)32(40)41)18-36-28(17-24-7-2-3-12-35-24)29(37)16-22-15-23(33)9-11-25(22)31(36)39/h2-15,28H,16-18H2,1H3,(H,34,38)(H,40,41)/t28-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid has a molecular weight of 568.03 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 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-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(methylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 147189309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).