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

C30H22ClFN2O4 — CID 153220488

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)cc1
InChIInChI=1S/C30H22ClFN2O4/c31-21-7-11-24-20(14-21)15-28(35)27(16-23-3-1-2-12-33-23)34(29(24)36)17-18-4-10-25(30(37)38)26(13-18)19-5-8-22(32)9-6-19/h1-14,27H,15-17H2,(H,37,38)/t27-/m1/s1
InChIKeyWNOGVQOVCXMVFQ-HHHXNRCGSA-N
MW528.97 g/mol
LogP5.62
Rot. Bonds6

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-fluorophenyl)benzoic acid (PubChem CID 153220488) has the molecular formula C30H22ClFN2O4 and a molecular weight of 528.97 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-(4-fluorophenyl)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-(4-fluorophenyl)benzoic acid
PubChem CID153220488
Molecular FormulaC30H22ClFN2O4
Molecular Weight528.97 g/mol
Exact Mass528.13
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)cc1
InChIInChI=1S/C30H22ClFN2O4/c31-21-7-11-24-20(14-21)15-28(35)27(16-23-3-1-2-12-33-23)34(29(24)36)17-18-4-10-25(30(37)38)26(13-18)19-5-8-22(32)9-6-19/h1-14,27H,15-17H2,(H,37,38)/t27-/m1/s1
InChIKeyWNOGVQOVCXMVFQ-HHHXNRCGSA-N
XLogP5.62
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 55.62
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-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)benzoic acid (CID 153220488) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1-c1ccc(F)cc1.
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-(4-fluorophenyl)benzoic acid?
The InChIKey is WNOGVQOVCXMVFQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H22ClFN2O4/c31-21-7-11-24-20(14-21)15-28(35)27(16-23-3-1-2-12-33-23)34(29(24)36)17-18-4-10-25(30(37)38)26(13-18)19-5-8-22(32)9-6-19/h1-14,27H,15-17H2,(H,37,38)/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-(4-fluorophenyl)benzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-(4-fluorophenyl)benzoic acid has a molecular weight of 528.97 g/mol, XLogP of 5.62, 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-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 153220488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).