5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid

C19H14BrClFNO3 — CID 172551528

IUPAC5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)CC(C(=O)O)=C(Br)c3ccc(Cl)cc32)cc1F
InChIInChI=1S/C19H14BrClFNO3/c1-10-2-3-11(6-15(10)22)9-23-16-7-12(21)4-5-13(16)18(20)14(19(25)26)8-17(23)24/h2-7H,8-9H2,1H3,(H,25,26)
InChIKeyHDGAGDNUBBCEQI-UHFFFAOYSA-N
MW438.68 g/mol
LogP4.92
Rot. Bonds3

About 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid

5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid (PubChem CID 172551528) has the molecular formula C19H14BrClFNO3 and a molecular weight of 438.68 g/mol. Its IUPAC name is 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid
PubChem CID172551528
Molecular FormulaC19H14BrClFNO3
Molecular Weight438.68 g/mol
Exact Mass436.98
IUPAC Name5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)CC(C(=O)O)=C(Br)c3ccc(Cl)cc32)cc1F
InChIInChI=1S/C19H14BrClFNO3/c1-10-2-3-11(6-15(10)22)9-23-16-7-12(21)4-5-13(16)18(20)14(19(25)26)8-17(23)24/h2-7H,8-9H2,1H3,(H,25,26)
InChIKeyHDGAGDNUBBCEQI-UHFFFAOYSA-N
XLogP4.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid (CID 172551528) is 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid is Cc1ccc(CN2C(=O)CC(C(=O)O)=C(Br)c3ccc(Cl)cc32)cc1F.
What is the InChIKey of 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid?
The InChIKey is HDGAGDNUBBCEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClFNO3/c1-10-2-3-11(6-15(10)22)9-23-16-7-12(21)4-5-13(16)18(20)14(19(25)26)8-17(23)24/h2-7H,8-9H2,1H3,(H,25,26).
What are the key properties of 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid?
5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid has a molecular weight of 438.68 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-chloro-1-[(3-fluoro-4-methylphenyl)methyl]-2-oxo-3H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 172551528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).