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

C28H30FN5O4 — CID 158591293

IUPACN-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)CC5CC5)cc4N(C)C3=O)n[nH]2)c(F)c1
InChIInChI=1S/C28H30FN5O4/c1-16-3-8-19(21(29)11-16)14-25-31-26(33-32-25)27(36)30-22-15-38-24-10-7-18(13-23(24)34(2)28(22)37)6-9-20(35)12-17-4-5-17/h3,7-8,10-11,13,17,22H,4-6,9,12,14-15H2,1-2H3,(H,30,36)(H,31,32,33)
InChIKeyDUEZLNZMJSJUBN-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.30
Rot. Bonds9

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

N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 158591293) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID158591293
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC NameN-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)CC5CC5)cc4N(C)C3=O)n[nH]2)c(F)c1
InChIInChI=1S/C28H30FN5O4/c1-16-3-8-19(21(29)11-16)14-25-31-26(33-32-25)27(36)30-22-15-38-24-10-7-18(13-23(24)34(2)28(22)37)6-9-20(35)12-17-4-5-17/h3,7-8,10-11,13,17,22H,4-6,9,12,14-15H2,1-2H3,(H,30,36)(H,31,32,33)
InChIKeyDUEZLNZMJSJUBN-UHFFFAOYSA-N
XLogP3.30
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 158591293) is N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(Cc2nc(C(=O)NC3COc4ccc(CCC(=O)CC5CC5)cc4N(C)C3=O)n[nH]2)c(F)c1.
What is the InChIKey of N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DUEZLNZMJSJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-16-3-8-19(21(29)11-16)14-25-31-26(33-32-25)27(36)30-22-15-38-24-10-7-18(13-23(24)34(2)28(22)37)6-9-20(35)12-17-4-5-17/h3,7-8,10-11,13,17,22H,4-6,9,12,14-15H2,1-2H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158591293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).