4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide

C22H20F2N4O2 — CID 155794633

IUPAC4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3ccccc3)cn2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C22H20F2N4O2/c1-27-20-16(10-17(23)11-18(20)24)7-8-19(21(27)29)26-22(30)28-13-15(12-25-28)9-14-5-3-2-4-6-14/h2-6,10-13,19H,7-9H2,1H3,(H,26,30)
InChIKeyVNOJAINLRXUJDL-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.29
Rot. Bonds3

About 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide

4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide (PubChem CID 155794633) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide
PubChem CID155794633
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3ccccc3)cn2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C22H20F2N4O2/c1-27-20-16(10-17(23)11-18(20)24)7-8-19(21(27)29)26-22(30)28-13-15(12-25-28)9-14-5-3-2-4-6-14/h2-6,10-13,19H,7-9H2,1H3,(H,26,30)
InChIKeyVNOJAINLRXUJDL-UHFFFAOYSA-N
XLogP3.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-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 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The IUPAC name of 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide (CID 155794633) is 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide is CN1C(=O)C(NC(=O)n2cc(Cc3ccccc3)cn2)CCc2cc(F)cc(F)c21.
What is the InChIKey of 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The InChIKey is VNOJAINLRXUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-27-20-16(10-17(23)11-18(20)24)7-8-19(21(27)29)26-22(30)28-13-15(12-25-28)9-14-5-3-2-4-6-14/h2-6,10-13,19H,7-9H2,1H3,(H,26,30).
What are the key properties of 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide?
4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 155794633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).