N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide

C21H17F2N5O2 — CID 130317166

IUPACN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H17F2N5O2/c22-11-7-13-12-9-14(12)18(20(29)25-17(13)15(23)8-11)26-21(30)19-24-16(27-28-19)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,25,29)(H,26,30)(H,24,27,28)/t12-,14-,18-/m0/s1
InChIKeyOJQBNTNAZDQGGK-YEWDVWPNSA-N
MW409.40 g/mol
LogP2.53
Rot. Bonds4

About N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide

N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130317166) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID130317166
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H17F2N5O2/c22-11-7-13-12-9-14(12)18(20(29)25-17(13)15(23)8-11)26-21(30)19-24-16(27-28-19)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,25,29)(H,26,30)(H,24,27,28)/t12-,14-,18-/m0/s1
InChIKeyOJQBNTNAZDQGGK-YEWDVWPNSA-N
XLogP2.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118557502
CID 118557502
CID 90345427
CID 90345427
CID 118557066
CID 118557066
CID 135314480
CID 135314480
CID 142416011
CID 142416011
CID 155522577
CID 155522577
CID 130299130
CID 130299130
CID 130299219
CID 130299219
CID 130299223
CID 130299223
CID 130299299
CID 130299299
CID 130316459
CID 130316459
CID 130317186
CID 130317186

Frequently Asked Questions

What is the IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide (CID 130317166) is N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@@H]1C(=O)Nc2c(F)cc(F)cc2[C@@H]2C[C@H]12)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OJQBNTNAZDQGGK-YEWDVWPNSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-11-7-13-12-9-14(12)18(20(29)25-17(13)15(23)8-11)26-21(30)19-24-16(27-28-19)6-10-4-2-1-3-5-10/h1-5,7-8,12,14,18H,6,9H2,(H,25,29)(H,26,30)(H,24,27,28)/t12-,14-,18-/m0/s1.
What are the key properties of N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?
N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS,2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130317166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).