2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol

C27H26N2O2 — CID 45193985

IUPAC2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESOC(Cc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3ccccc3n1)CCO2
InChIInChI=1S/C27H26N2O2/c30-26(16-20-6-2-1-3-7-20)22-11-13-27-23(17-22)18-29(14-15-31-27)19-24-12-10-21-8-4-5-9-25(21)28-24/h1-13,17,26,30H,14-16,18-19H2
InChIKeyXGFVALVIJVRVII-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.91
Rot. Bonds5

About 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol

2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (PubChem CID 45193985) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.

Molecular Properties

Compound Name2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
PubChem CID45193985
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESOC(Cc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3ccccc3n1)CCO2
InChIInChI=1S/C27H26N2O2/c30-26(16-20-6-2-1-3-7-20)22-11-13-27-23(17-22)18-29(14-15-31-27)19-24-12-10-21-8-4-5-9-25(21)28-24/h1-13,17,26,30H,14-16,18-19H2
InChIKeyXGFVALVIJVRVII-UHFFFAOYSA-N
XLogP4.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The IUPAC name of 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (CID 45193985) is 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.
What is the SMILES notation for 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The canonical SMILES for 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is OC(Cc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3ccccc3n1)CCO2.
What is the InChIKey of 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The InChIKey is XGFVALVIJVRVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c30-26(16-20-6-2-1-3-7-20)22-11-13-27-23(17-22)18-29(14-15-31-27)19-24-12-10-21-8-4-5-9-25(21)28-24/h1-13,17,26,30H,14-16,18-19H2.
What are the key properties of 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol has a molecular weight of 410.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is sourced from PubChem (CID 45193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).