2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C16H15ClF2N2O — CID 146496283

IUPAC2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)cc2n1CCCCC2
InChIInChI=1S/C16H15ClF2N2O/c17-12-9-11-4-2-1-3-7-21(11)15(12)16(22)20-10-5-6-13(18)14(19)8-10/h5-6,8-9H,1-4,7H2,(H,20,22)
InChIKeyYIKKVIDCSQKYQH-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.40
Rot. Bonds2

About 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 146496283) has the molecular formula C16H15ClF2N2O and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID146496283
Molecular FormulaC16H15ClF2N2O
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1c(Cl)cc2n1CCCCC2
InChIInChI=1S/C16H15ClF2N2O/c17-12-9-11-4-2-1-3-7-21(11)15(12)16(22)20-10-5-6-13(18)14(19)8-10/h5-6,8-9H,1-4,7H2,(H,20,22)
InChIKeyYIKKVIDCSQKYQH-UHFFFAOYSA-N
XLogP4.40
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
1-N-(3,4-difluorophenyl)-3-N-phenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109077486
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355592
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
3-(azepan-1-yl)-N-(3,4-difluorophenyl)propanamide;hydrochloride
CID 90483211

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 146496283) is 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1c(Cl)cc2n1CCCCC2.
What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is YIKKVIDCSQKYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O/c17-12-9-11-4-2-1-3-7-21(11)15(12)16(22)20-10-5-6-13(18)14(19)8-10/h5-6,8-9H,1-4,7H2,(H,20,22).
What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 324.76 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 146496283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).