N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide

C23H16F3N5O2 — CID 130317489

IUPACN-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(F)c(C(=O)NC3C(=O)Nc4c(F)cc(F)cc4C4C[C@H]34)n2)c1
InChIInChI=1S/C23H16F3N5O2/c24-13-5-15-14-7-16(14)20(22(32)28-19(15)17(25)6-13)29-23(33)21-18(26)10-31(30-21)9-12-3-1-2-11(4-12)8-27/h1-6,10,14,16,20H,7,9H2,(H,28,32)(H,29,33)/t14?,16-,20?/m0/s1
InChIKeyFLVHGNLLBJCQJV-FXUPRZHBSA-N
MW451.41 g/mol
LogP3.07
Rot. Bonds4

About N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide

N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide (PubChem CID 130317489) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
PubChem CID130317489
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC NameN-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(F)c(C(=O)NC3C(=O)Nc4c(F)cc(F)cc4C4C[C@H]34)n2)c1
InChIInChI=1S/C23H16F3N5O2/c24-13-5-15-14-7-16(14)20(22(32)28-19(15)17(25)6-13)29-23(33)21-18(26)10-31(30-21)9-12-3-1-2-11(4-12)8-27/h1-6,10,14,16,20H,7,9H2,(H,28,32)(H,29,33)/t14?,16-,20?/m0/s1
InChIKeyFLVHGNLLBJCQJV-FXUPRZHBSA-N
XLogP3.07
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide with MolForge

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Related Compounds

1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide
CID 159022760
1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130340588
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
1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 147001620
N-[(2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 134266384
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
N-[(1aR,2R,8bS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-2,4-dihydrotriazole-3-carboxamide
CID 134255327
(2R,5S)-5-amino-7-methyl-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one;1-benzyl-4-fluoro-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide;bis(1-benzyl-4-fluoro-N-[(2R,5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide);1-benzyl-4-fluoropyrazole-3-carboxylic acid
CID 162246280
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxylic acid;methane
CID 157093822
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
CID 130317465
3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
CID 67074192
2-amino-5,7-difluoro-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-3-one
CID 130317310

Frequently Asked Questions

What is the IUPAC name of N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide (CID 130317489) is N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide is N#Cc1cccc(Cn2cc(F)c(C(=O)NC3C(=O)Nc4c(F)cc(F)cc4C4C[C@H]34)n2)c1.
What is the InChIKey of N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is FLVHGNLLBJCQJV-FXUPRZHBSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c24-13-5-15-14-7-16(14)20(22(32)28-19(15)17(25)6-13)29-23(33)21-18(26)10-31(30-21)9-12-3-1-2-11(4-12)8-27/h1-6,10,14,16,20H,7,9H2,(H,28,32)(H,29,33)/t14?,16-,20?/m0/s1.
What are the key properties of N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide?
N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 130317489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).