1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C28H28N4O3 — CID 42369423

IUPAC1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)n[nH]1
InChIInChI=1S/C28H28N4O3/c1-19-29-25(31-30-19)17-26(33)32-14-15-35-24-13-12-22(16-23(24)18-32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27-28,34H,14-15,17-18H2,1H3,(H,29,30,31)/t28-/m0/s1
InChIKeyMQYXJUCNCIMZRB-NDEPHWFRSA-N
MW468.56 g/mol
LogP3.94
Rot. Bonds6

About 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 42369423) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID42369423
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)n[nH]1
InChIInChI=1S/C28H28N4O3/c1-19-29-25(31-30-19)17-26(33)32-14-15-35-24-13-12-22(16-23(24)18-32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27-28,34H,14-15,17-18H2,1H3,(H,29,30,31)/t28-/m0/s1
InChIKeyMQYXJUCNCIMZRB-NDEPHWFRSA-N
XLogP3.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 42369423) is 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)n[nH]1.
What is the InChIKey of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is MQYXJUCNCIMZRB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-29-25(31-30-19)17-26(33)32-14-15-35-24-13-12-22(16-23(24)18-32)28(34)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27-28,34H,14-15,17-18H2,1H3,(H,29,30,31)/t28-/m0/s1.
What are the key properties of 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 468.56 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1R)-1-hydroxy-2,2-diphenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 42369423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).