1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid

C14H16BrClN2O3 — CID 107614585

IUPAC1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H16BrClN2O3/c15-10-6-5-9(8-11(10)16)17-14(21)18-7-3-1-2-4-12(18)13(19)20/h5-6,8,12H,1-4,7H2,(H,17,21)(H,19,20)
InChIKeyUEQLXONBPRBQMN-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.96
Rot. Bonds2

About 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid

1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 107614585) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID107614585
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC Name1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H16BrClN2O3/c15-10-6-5-9(8-11(10)16)17-14(21)18-7-3-1-2-4-12(18)13(19)20/h5-6,8,12H,1-4,7H2,(H,17,21)(H,19,20)
InChIKeyUEQLXONBPRBQMN-UHFFFAOYSA-N
XLogP3.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
(2S)-1-[(4-bromo-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82859934
1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
CID 64561737
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid (CID 107614585) is 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is UEQLXONBPRBQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c15-10-6-5-9(8-11(10)16)17-14(21)18-7-3-1-2-4-12(18)13(19)20/h5-6,8,12H,1-4,7H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid?
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 375.65 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 107614585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).