1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C23H23N5O3 — CID 155678119

IUPAC1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=C(C)c1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1ncn(Cc3ccccc3)n1)CO2
InChIInChI=1S/C23H23N5O3/c1-15(2)17-9-10-20-19(11-17)27(3)23(30)18(13-31-20)25-22(29)21-24-14-28(26-21)12-16-7-5-4-6-8-16/h4-11,14,18H,1,12-13H2,2-3H3,(H,25,29)/t18-/m0/s1
InChIKeyXEBUUGGVNKHFJT-SFHVURJKSA-N
MW417.47 g/mol
LogP2.51
Rot. Bonds5

About 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 155678119) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID155678119
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=C(C)c1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1ncn(Cc3ccccc3)n1)CO2
InChIInChI=1S/C23H23N5O3/c1-15(2)17-9-10-20-19(11-17)27(3)23(30)18(13-31-20)25-22(29)21-24-14-28(26-21)12-16-7-5-4-6-8-16/h4-11,14,18H,1,12-13H2,2-3H3,(H,25,29)/t18-/m0/s1
InChIKeyXEBUUGGVNKHFJT-SFHVURJKSA-N
XLogP2.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 155678119) is 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is C=C(C)c1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)c1ncn(Cc3ccccc3)n1)CO2.
What is the InChIKey of 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XEBUUGGVNKHFJT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15(2)17-9-10-20-19(11-17)27(3)23(30)18(13-31-20)25-22(29)21-24-14-28(26-21)12-16-7-5-4-6-8-16/h4-11,14,18H,1,12-13H2,2-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155678119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).