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

C22H19F3N4O2 — CID 155794576

IUPACN-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)c3)cn2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C22H19F3N4O2/c1-28-20-15(9-17(24)10-18(20)25)5-6-19(21(28)30)27-22(31)29-12-14(11-26-29)7-13-3-2-4-16(23)8-13/h2-4,8-12,19H,5-7H2,1H3,(H,27,31)
InChIKeyVERXRUXZIHMFEX-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.43
Rot. Bonds3

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

N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 155794576) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
PubChem CID155794576
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC NameN-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)c3)cn2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C22H19F3N4O2/c1-28-20-15(9-17(24)10-18(20)25)5-6-19(21(28)30)27-22(31)29-12-14(11-26-29)7-13-3-2-4-16(23)8-13/h2-4,8-12,19H,5-7H2,1H3,(H,27,31)
InChIKeyVERXRUXZIHMFEX-UHFFFAOYSA-N
XLogP3.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 155794576) is N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is CN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)c3)cn2)CCc2cc(F)cc(F)c21.
What is the InChIKey of N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is VERXRUXZIHMFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-28-20-15(9-17(24)10-18(20)25)5-6-19(21(28)30)27-22(31)29-12-14(11-26-29)7-13-3-2-4-16(23)8-13/h2-4,8-12,19H,5-7H2,1H3,(H,27,31).
What are the key properties of N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 428.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 155794576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).