1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

C23H18F3N5O2 — CID 130317161

IUPAC1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C23H18F3N5O2/c1-12-5-15-7-16(24)8-17(25)20(15)29-22(32)19(12)28-23(33)21-18(26)11-31(30-21)10-14-4-2-3-13(6-14)9-27/h2-4,6-8,11-12,19H,5,10H2,1H3,(H,28,33)(H,29,32)/t12-,19-/m1/s1
InChIKeyBKHMXLBLDKBBMI-CWTRNNRKSA-N
MW453.42 g/mol
LogP3.15
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (PubChem CID 130317161) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
PubChem CID130317161
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F
InChIInChI=1S/C23H18F3N5O2/c1-12-5-15-7-16(24)8-17(25)20(15)29-22(32)19(12)28-23(33)21-18(26)11-31(30-21)10-14-4-2-3-13(6-14)9-27/h2-4,6-8,11-12,19H,5,10H2,1H3,(H,28,33)(H,29,32)/t12-,19-/m1/s1
InChIKeyBKHMXLBLDKBBMI-CWTRNNRKSA-N
XLogP3.15
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (CID 130317161) is 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@@H]1NC(=O)c1nn(Cc2cccc(C#N)c2)cc1F.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is BKHMXLBLDKBBMI-CWTRNNRKSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-12-5-15-7-16(24)8-17(25)20(15)29-22(32)19(12)28-23(33)21-18(26)11-31(30-21)10-14-4-2-3-13(6-14)9-27/h2-4,6-8,11-12,19H,5,10H2,1H3,(H,28,33)(H,29,32)/t12-,19-/m1/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 130317161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).