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

C23H23N5O3 — CID 155678118

IUPAC5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)c1ccc2c(c1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C23H23N5O3/c1-14(2)16-9-10-18-19(12-16)31-13-17(23(30)28(18)3)24-22(29)21-25-20(26-27-21)11-15-7-5-4-6-8-15/h4-10,12,17H,1,11,13H2,2-3H3,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyKKZLFORYPVUPPB-KRWDZBQOSA-N
MW417.47 g/mol
LogP2.58
Rot. Bonds5

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

5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155678118) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155678118
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)c1ccc2c(c1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C23H23N5O3/c1-14(2)16-9-10-18-19(12-16)31-13-17(23(30)28(18)3)24-22(29)21-25-20(26-27-21)11-15-7-5-4-6-8-15/h4-10,12,17H,1,11,13H2,2-3H3,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyKKZLFORYPVUPPB-KRWDZBQOSA-N
XLogP2.58
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155678118) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-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)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C=C(C)c1ccc2c(c1)OC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is KKZLFORYPVUPPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14(2)16-9-10-18-19(12-16)31-13-17(23(30)28(18)3)24-22(29)21-25-20(26-27-21)11-15-7-5-4-6-8-15/h4-10,12,17H,1,11,13H2,2-3H3,(H,24,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155678118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).