5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

C21H19FN4O2 — CID 118557508

IUPAC5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2ccccc2F)[nH]n1
InChIInChI=1S/C21H19FN4O2/c22-16-7-3-1-6-14(16)11-15-12-19(26-25-15)21(28)24-18-10-9-13-5-2-4-8-17(13)23-20(18)27/h1-8,12,18H,9-11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyZQKZGHNLTOVQEO-SFHVURJKSA-N
MW378.41 g/mol
LogP2.82
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 118557508) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID118557508
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2ccccc2F)[nH]n1
InChIInChI=1S/C21H19FN4O2/c22-16-7-3-1-6-14(16)11-15-12-19(26-25-15)21(28)24-18-10-9-13-5-2-4-8-17(13)23-20(18)27/h1-8,12,18H,9-11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyZQKZGHNLTOVQEO-SFHVURJKSA-N
XLogP2.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 118557508) is 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc2NC1=O)c1cc(Cc2ccccc2F)[nH]n1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is ZQKZGHNLTOVQEO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-16-7-3-1-6-14(16)11-15-12-19(26-25-15)21(28)24-18-10-9-13-5-2-4-8-17(13)23-20(18)27/h1-8,12,18H,9-11H2,(H,23,27)(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).