5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C20H17F2N5O3 — CID 142416001

IUPAC5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(F)cc(F)c21
InChIInChI=1S/C20H17F2N5O3/c1-27-17-13(22)8-12(21)9-15(17)30-10-14(20(27)29)23-19(28)18-24-16(25-26-18)7-11-5-3-2-4-6-11/h2-6,8-9,14H,7,10H2,1H3,(H,23,28)(H,24,25,26)/t14-/m0/s1
InChIKeyNUPAMDQPNAKUTJ-AWEZNQCLSA-N
MW413.38 g/mol
LogP1.83
Rot. Bonds4

About 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 142416001) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID142416001
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(F)cc(F)c21
InChIInChI=1S/C20H17F2N5O3/c1-27-17-13(22)8-12(21)9-15(17)30-10-14(20(27)29)23-19(28)18-24-16(25-26-18)7-11-5-3-2-4-6-11/h2-6,8-9,14H,7,10H2,1H3,(H,23,28)(H,24,25,26)/t14-/m0/s1
InChIKeyNUPAMDQPNAKUTJ-AWEZNQCLSA-N
XLogP1.83
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-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)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 142416001) is 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2cc(F)cc(F)c21.
What is the InChIKey of 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NUPAMDQPNAKUTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-27-17-13(22)8-12(21)9-15(17)30-10-14(20(27)29)23-19(28)18-24-16(25-26-18)7-11-5-3-2-4-6-11/h2-6,8-9,14H,7,10H2,1H3,(H,23,28)(H,24,25,26)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142416001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).