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

C21H17F3N4O2 — CID 155794564

IUPACN-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2cccc(F)c2)cn1
InChIInChI=1S/C21H17F3N4O2/c22-15-3-1-2-12(7-15)6-13-10-25-28(11-13)21(30)26-18-5-4-14-8-16(23)9-17(24)19(14)27-20(18)29/h1-3,7-11,18H,4-6H2,(H,26,30)(H,27,29)
InChIKeyQRKFBFTWNGPQDW-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.40
Rot. Bonds3

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

N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 155794564) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
PubChem CID155794564
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2cccc(F)c2)cn1
InChIInChI=1S/C21H17F3N4O2/c22-15-3-1-2-12(7-15)6-13-10-25-28(11-13)21(30)26-18-5-4-14-8-16(23)9-17(24)19(14)27-20(18)29/h1-3,7-11,18H,4-6H2,(H,26,30)(H,27,29)
InChIKeyQRKFBFTWNGPQDW-UHFFFAOYSA-N
XLogP3.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide
CID 175369958
N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 158200139
4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
CID 155794610
4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 175706112
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516177
(5S,7R)-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134607476
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 174219340
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516209
N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 167516305
5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557265
4-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 155794602
N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
CID 165161887

Frequently Asked Questions

What is the IUPAC name of N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 155794564) is N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2cccc(F)c2)cn1.
What is the InChIKey of N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is QRKFBFTWNGPQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-15-3-1-2-12(7-15)6-13-10-25-28(11-13)21(30)26-18-5-4-14-8-16(23)9-17(24)19(14)27-20(18)29/h1-3,7-11,18H,4-6H2,(H,26,30)(H,27,29).
What are the key properties of N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?
N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 155794564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).