5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C28H31FN6O4 — CID 158770058

IUPAC5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)N5CCCC5)cc4N(C)C3=O)n[nH]2)c(F)c1
InChIInChI=1S/C28H31FN6O4/c1-17-5-8-19(20(29)13-17)15-24-31-26(33-32-24)27(37)30-21-16-39-23-9-6-18(14-22(23)34(2)28(21)38)7-10-25(36)35-11-3-4-12-35/h5-6,8-9,13-14,21H,3-4,7,10-12,15-16H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyDHDJEHWPSITGFD-UHFFFAOYSA-N
MW534.59 g/mol
LogP2.55
Rot. Bonds7

About 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 158770058) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID158770058
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)N5CCCC5)cc4N(C)C3=O)n[nH]2)c(F)c1
InChIInChI=1S/C28H31FN6O4/c1-17-5-8-19(20(29)13-17)15-24-31-26(33-32-24)27(37)30-21-16-39-23-9-6-18(14-22(23)34(2)28(21)38)7-10-25(36)35-11-3-4-12-35/h5-6,8-9,13-14,21H,3-4,7,10-12,15-16H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyDHDJEHWPSITGFD-UHFFFAOYSA-N
XLogP2.55
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 158770058) is 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)N5CCCC5)cc4N(C)C3=O)n[nH]2)c(F)c1.
What is the InChIKey of 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DHDJEHWPSITGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-17-5-8-19(20(29)13-17)15-24-31-26(33-32-24)27(37)30-21-16-39-23-9-6-18(14-22(23)34(2)28(21)38)7-10-25(36)35-11-3-4-12-35/h5-6,8-9,13-14,21H,3-4,7,10-12,15-16H2,1-2H3,(H,30,37)(H,31,32,33).
What are the key properties of 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158770058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).