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

C27H30N6O4 — CID 172636625

IUPAC3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C27H30N6O4/c1-32-21-15-19(10-12-24(34)33-13-5-6-14-33)9-11-22(21)37-17-20(27(32)36)28-26(35)25-29-23(30-31-25)16-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3,(H,28,35)/t20-,23?/m0/s1
InChIKeyFZTZLUXHZNDIRM-AJZOCDQUSA-N
MW502.58 g/mol
LogP2.51
Rot. Bonds7

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

3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636625) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
PubChem CID172636625
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC Name3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C27H30N6O4/c1-32-21-15-19(10-12-24(34)33-13-5-6-14-33)9-11-22(21)37-17-20(27(32)36)28-26(35)25-29-23(30-31-25)16-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3,(H,28,35)/t20-,23?/m0/s1
InChIKeyFZTZLUXHZNDIRM-AJZOCDQUSA-N
XLogP2.51
TPSA116.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 172636625) is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CCC(=O)N3CCCC3)cc21.
What is the InChIKey of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is FZTZLUXHZNDIRM-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-32-21-15-19(10-12-24(34)33-13-5-6-14-33)9-11-22(21)37-17-20(27(32)36)28-26(35)25-29-23(30-31-25)16-18-7-3-2-4-8-18/h2-4,7-9,11,15,20,23H,5-6,10,12-14,16-17H2,1H3,(H,28,35)/t20-,23?/m0/s1.
What are the key properties of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).