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

C30H23ClN2O4 — CID 158459452

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C30H23ClN2O4/c31-22-10-12-24-21(15-22)16-28(34)27(17-23-8-4-5-13-32-23)33(29(24)35)18-19-9-11-25(30(36)37)26(14-19)20-6-2-1-3-7-20/h1-15,27H,16-18H2,(H,36,37)/t27-/m1/s1
InChIKeyHEZGRRSQLFNKSR-HHHXNRCGSA-N
MW510.98 g/mol
LogP5.48
Rot. Bonds6

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid (PubChem CID 158459452) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 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-phenylbenzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid
PubChem CID158459452
Molecular FormulaC30H23ClN2O4
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C30H23ClN2O4/c31-22-10-12-24-21(15-22)16-28(34)27(17-23-8-4-5-13-32-23)33(29(24)35)18-19-9-11-25(30(36)37)26(14-19)20-6-2-1-3-7-20/h1-15,27H,16-18H2,(H,36,37)/t27-/m1/s1
InChIKeyHEZGRRSQLFNKSR-HHHXNRCGSA-N
XLogP5.48
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 132213680
CID 132213680
CID 132213890
CID 132213890
CID 132214501
CID 132214501
CID 53385635
CID 53385635
CID 53385676
CID 53385676
CID 53385728
CID 53385728
CID 53385729
CID 53385729
CID 53385730
CID 53385730
CID 58034812
CID 58034812
CID 58034815
CID 58034815
CID 58034834
CID 58034834
CID 58034908
CID 58034908

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-phenylbenzoic 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-phenylbenzoic acid (CID 158459452) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic 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-phenylbenzoic 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-phenylbenzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccccc1.
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-phenylbenzoic acid?
The InChIKey is HEZGRRSQLFNKSR-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c31-22-10-12-24-21(15-22)16-28(34)27(17-23-8-4-5-13-32-23)33(29(24)35)18-19-9-11-25(30(36)37)26(14-19)20-6-2-1-3-7-20/h1-15,27H,16-18H2,(H,36,37)/t27-/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-phenylbenzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 510.98 g/mol, XLogP of 5.48, 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-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 158459452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).