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

C19H16ClNO4 — CID 158185664

IUPAC4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16ClNO4/c1-11-17(22)9-14-8-15(20)6-7-16(14)18(23)21(11)10-12-2-4-13(5-3-12)19(24)25/h2-8,11H,9-10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyFZCLWLVVOHPUCS-LLVKDONJSA-N
MW357.79 g/mol
LogP3.19
Rot. Bonds3

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

4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (PubChem CID 158185664) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
PubChem CID158185664
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16ClNO4/c1-11-17(22)9-14-8-15(20)6-7-16(14)18(23)21(11)10-12-2-4-13(5-3-12)19(24)25/h2-8,11H,9-10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyFZCLWLVVOHPUCS-LLVKDONJSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid (CID 158185664) is 4-[[(3R)-7-chloro-3-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-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is C[C@@H]1C(=O)Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
The InChIKey is FZCLWLVVOHPUCS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-11-17(22)9-14-8-15(20)6-7-16(14)18(23)21(11)10-12-2-4-13(5-3-12)19(24)25/h2-8,11H,9-10H2,1H3,(H,24,25)/t11-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid?
4-[[(3R)-7-chloro-3-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid has a molecular weight of 357.79 g/mol, XLogP of 3.19, 3 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-methyl-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 158185664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).