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

C27H28N6O3 — CID 172636662

IUPAC3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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(C#CCN3CCCC3)cc21
InChIInChI=1S/C27H28N6O3/c1-32-22-16-20(10-7-15-33-13-5-6-14-33)11-12-23(22)36-18-21(27(32)35)28-26(34)25-29-24(30-31-25)17-19-8-3-2-4-9-19/h2-4,8-9,11-12,16,21,24H,5-6,13-15,17-18H2,1H3,(H,28,34)/t21-,24?/m0/s1
InChIKeyPNEFUZIQCJUBSU-XEGCMXMBSA-N
MW484.56 g/mol
LogP2.41
Rot. Bonds5

About 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636662) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
PubChem CID172636662
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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(C#CCN3CCCC3)cc21
InChIInChI=1S/C27H28N6O3/c1-32-22-16-20(10-7-15-33-13-5-6-14-33)11-12-23(22)36-18-21(27(32)35)28-26(34)25-29-24(30-31-25)17-19-8-3-2-4-9-19/h2-4,8-9,11-12,16,21,24H,5-6,13-15,17-18H2,1H3,(H,28,34)/t21-,24?/m0/s1
InChIKeyPNEFUZIQCJUBSU-XEGCMXMBSA-N
XLogP2.41
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 172636662) is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-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(C#CCN3CCCC3)cc21.
What is the InChIKey of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is PNEFUZIQCJUBSU-XEGCMXMBSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-32-22-16-20(10-7-15-33-13-5-6-14-33)11-12-23(22)36-18-21(27(32)35)28-26(34)25-29-24(30-31-25)17-19-8-3-2-4-9-19/h2-4,8-9,11-12,16,21,24H,5-6,13-15,17-18H2,1H3,(H,28,34)/t21-,24?/m0/s1.
What are the key properties of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.41, 5 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-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).