5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C21H20FN5O2 — CID 130299130

IUPAC5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@@H](F)c2ccccc21
InChIInChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyAOYURWAVUZBUQP-CVEARBPZSA-N
MW393.42 g/mol
LogP2.57
Rot. Bonds4

About 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130299130) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130299130
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@@H](F)c2ccccc21
InChIInChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16+/m1/s1
InChIKeyAOYURWAVUZBUQP-CVEARBPZSA-N
XLogP2.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-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

Gsk-3145095
CID 118557502
N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055719
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557066
5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 135314480
N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 142416011
5-benzyl-N-[(3S)-7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155522577
N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
CID 654181
1-[[(3-amino-1H-1,2,4-triazol-5-yl)acetyl](ethyl)amino]-N-phenylcyclohexanecarboxamide
CID 1504900
1-[1-(5-Methyl-4H-[1,2,4]triazol-3-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10412837
1-[[(3-amino-1H-1,2,4-triazol-5-yl)acetyl](propyl)amino]-N-(2,6-dimethylphenyl)cyclohexanecarboxamide
CID 3239239
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130299130) is 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)C[C@@H](F)c2ccccc21.
What is the InChIKey of 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is AOYURWAVUZBUQP-CVEARBPZSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-27-17-10-6-5-9-14(17)15(22)12-16(21(27)29)23-20(28)19-24-18(25-26-19)11-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3,(H,23,28)(H,24,25,26)/t15-,16+/m1/s1.
What are the key properties of 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).