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

C20H19FN6O2 — CID 135314480

IUPAC5-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CNc2ccccc21
InChIInChI=1S/C20H19FN6O2/c1-27-16-9-5-4-8-14(16)22-11-15(20(27)29)23-19(28)18-24-17(25-26-18)10-12-6-2-3-7-13(12)21/h2-9,15,22H,10-11H2,1H3,(H,23,28)(H,24,25,26)/t15-/m0/s1
InChIKeyOFMUVPOCQPEMER-HNNXBMFYSA-N
MW394.41 g/mol
LogP1.72
Rot. Bonds4

About 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

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 (PubChem CID 135314480) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID135314480
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name5-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CNc2ccccc21
InChIInChI=1S/C20H19FN6O2/c1-27-16-9-5-4-8-14(16)22-11-15(20(27)29)23-19(28)18-24-17(25-26-18)10-12-6-2-3-7-13(12)21/h2-9,15,22H,10-11H2,1H3,(H,23,28)(H,24,25,26)/t15-/m0/s1
InChIKeyOFMUVPOCQPEMER-HNNXBMFYSA-N
XLogP1.72
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)CNc2ccccc21.
What is the InChIKey of 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?
The InChIKey is OFMUVPOCQPEMER-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-27-16-9-5-4-8-14(16)22-11-15(20(27)29)23-19(28)18-24-17(25-26-18)10-12-6-2-3-7-13(12)21/h2-9,15,22H,10-11H2,1H3,(H,23,28)(H,24,25,26)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135314480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).