N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide

C24H23N5O5 — CID 172636654

IUPACN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Oc3ccccc3)N=N2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C24H23N5O5/c1-24(2,32)12-11-15-9-10-19-18(13-15)29(3)22(31)17(14-33-19)25-21(30)20-26-23(28-27-20)34-16-7-5-4-6-8-16/h4-10,13,17,23,32H,14H2,1-3H3,(H,25,30)/t17-,23?/m0/s1
InChIKeyIDKXRRBXSPYDOA-NVHKAFQKSA-N
MW461.48 g/mol
LogP1.88
Rot. Bonds4

About N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide

N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636654) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide
PubChem CID172636654
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC NameN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Oc3ccccc3)N=N2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C24H23N5O5/c1-24(2,32)12-11-15-9-10-19-18(13-15)29(3)22(31)17(14-33-19)25-21(30)20-26-23(28-27-20)34-16-7-5-4-6-8-16/h4-10,13,17,23,32H,14H2,1-3H3,(H,25,30)/t17-,23?/m0/s1
InChIKeyIDKXRRBXSPYDOA-NVHKAFQKSA-N
XLogP1.88
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide (CID 172636654) is N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=NC(Oc3ccccc3)N=N2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is IDKXRRBXSPYDOA-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-24(2,32)12-11-15-9-10-19-18(13-15)29(3)22(31)17(14-33-19)25-21(30)20-26-23(28-27-20)34-16-7-5-4-6-8-16/h4-10,13,17,23,32H,14H2,1-3H3,(H,25,30)/t17-,23?/m0/s1.
What are the key properties of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide?
N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenoxy-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).