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

C22H16F2N6O2 — CID 134266384

IUPACN-[(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
SMILESN#Cc1cccc(Cc2nc(C(=O)N[C@@H]3C(=O)Nc4c(F)cc(F)cc4[C@@H]4CC34)n[nH]2)c1
InChIInChI=1S/C22H16F2N6O2/c23-12-6-14-13-8-15(13)19(21(31)27-18(14)16(24)7-12)28-22(32)20-26-17(29-30-20)5-10-2-1-3-11(4-10)9-25/h1-4,6-7,13,15,19H,5,8H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-,15?,19-/m0/s1
InChIKeyUVJCALFUVJELCB-SHZHJNINSA-N
MW434.41 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 134266384) has the molecular formula C22H16F2N6O2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134266384
Molecular FormulaC22H16F2N6O2
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC NameN-[(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
SMILESN#Cc1cccc(Cc2nc(C(=O)N[C@@H]3C(=O)Nc4c(F)cc(F)cc4[C@@H]4CC34)n[nH]2)c1
InChIInChI=1S/C22H16F2N6O2/c23-12-6-14-13-8-15(13)19(21(31)27-18(14)16(24)7-12)28-22(32)20-26-17(29-30-20)5-10-2-1-3-11(4-10)9-25/h1-4,6-7,13,15,19H,5,8H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-,15?,19-/m0/s1
InChIKeyUVJCALFUVJELCB-SHZHJNINSA-N
XLogP2.40
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130317384
bis((2R,5S)-5-amino-9,11-difluorotricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-6-one);5-benzyl-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane
CID 159287218
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404
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
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
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
5-benzyl-N-[(2R,4S,5S)-6-oxo-9-azatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153187982
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride
CID 161249946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(Cc2nc(C(=O)N[C@@H]3C(=O)Nc4c(F)cc(F)cc4[C@@H]4CC34)n[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is UVJCALFUVJELCB-SHZHJNINSA-N. The full InChI is InChI=1S/C22H16F2N6O2/c23-12-6-14-13-8-15(13)19(21(31)27-18(14)16(24)7-12)28-22(32)20-26-17(29-30-20)5-10-2-1-3-11(4-10)9-25/h1-4,6-7,13,15,19H,5,8H2,(H,27,31)(H,28,32)(H,26,29,30)/t13-,15?,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 434.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134266384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).