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

C25H19ClFNO4 — CID 147161238

IUPAC4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccc2F)cc1
InChIInChI=1S/C25H19ClFNO4/c26-19-9-10-20-18(11-19)13-23(29)22(12-17-3-1-2-4-21(17)27)28(24(20)30)14-15-5-7-16(8-6-15)25(31)32/h1-11,22H,12-14H2,(H,31,32)/t22-/m1/s1
InChIKeyBVWPUVVRKGWEBR-JOCHJYFZSA-N
MW451.88 g/mol
LogP4.56
Rot. Bonds5

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

4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (PubChem CID 147161238) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
PubChem CID147161238
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccc2F)cc1
InChIInChI=1S/C25H19ClFNO4/c26-19-9-10-20-18(11-19)13-23(29)22(12-17-3-1-2-4-21(17)27)28(24(20)30)14-15-5-7-16(8-6-15)25(31)32/h1-11,22H,12-14H2,(H,31,32)/t22-/m1/s1
InChIKeyBVWPUVVRKGWEBR-JOCHJYFZSA-N
XLogP4.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
CID 158185664
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]-2-phenylbenzoic acid
CID 158459452
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
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
(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
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-[3-(2-oxopropyl)phenyl]benzoic acid
CID 147259319
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-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-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoic acid;methyl 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-pyridin-4-ylbenzoate
CID 159233993
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (CID 147161238) is 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccc2F)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The InChIKey is BVWPUVVRKGWEBR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c26-19-9-10-20-18(11-19)13-23(29)22(12-17-3-1-2-4-21(17)27)28(24(20)30)14-15-5-7-16(8-6-15)25(31)32/h1-11,22H,12-14H2,(H,31,32)/t22-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid has a molecular weight of 451.88 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-3-[(2-fluorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 147161238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).