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

C21H19F2N5O2 — CID 155522577

IUPAC5-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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C21H19F2N5O2/c1-28-18-13(10-14(22)11-15(18)23)7-8-16(21(28)30)24-20(29)19-25-17(26-27-19)9-12-5-3-2-4-6-12/h2-6,10-11,16H,7-9H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyIZUWBBOIWIRDOX-INIZCTEOSA-N
MW411.41 g/mol
LogP2.38
Rot. Bonds4

About 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

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 (PubChem CID 155522577) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155522577
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name5-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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2cc(F)cc(F)c21
InChIInChI=1S/C21H19F2N5O2/c1-28-18-13(10-14(22)11-15(18)23)7-8-16(21(28)30)24-20(29)19-25-17(26-27-19)9-12-5-3-2-4-6-12/h2-6,10-11,16H,7-9H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1
InChIKeyIZUWBBOIWIRDOX-INIZCTEOSA-N
XLogP2.38
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2cc(F)cc(F)c21.
What is the InChIKey of 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?
The InChIKey is IZUWBBOIWIRDOX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-28-18-13(10-14(22)11-15(18)23)7-8-16(21(28)30)24-20(29)19-25-17(26-27-19)9-12-5-3-2-4-6-12/h2-6,10-11,16H,7-9H2,1H3,(H,24,29)(H,25,26,27)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.41 g/mol, XLogP of 2.38, 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)-7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).