3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol

C24H26N2O2 — CID 126464804

IUPAC3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
SMILESOC(CCc1ccccc1)c1ccc2c(c1)CN(Cc1ccncc1)CCO2
InChIInChI=1S/C24H26N2O2/c27-23(8-6-19-4-2-1-3-5-19)21-7-9-24-22(16-21)18-26(14-15-28-24)17-20-10-12-25-13-11-20/h1-5,7,9-13,16,23,27H,6,8,14-15,17-18H2
InChIKeyOJCOLBWPRCRYDQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.14
Rot. Bonds6

About 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol

3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol (PubChem CID 126464804) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
PubChem CID126464804
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
SMILESOC(CCc1ccccc1)c1ccc2c(c1)CN(Cc1ccncc1)CCO2
InChIInChI=1S/C24H26N2O2/c27-23(8-6-19-4-2-1-3-5-19)21-7-9-24-22(16-21)18-26(14-15-28-24)17-20-10-12-25-13-11-20/h1-5,7,9-13,16,23,27H,6,8,14-15,17-18H2
InChIKeyOJCOLBWPRCRYDQ-UHFFFAOYSA-N
XLogP4.14
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridin-4-ylpropan-1-ol
CID 105125169
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
CID 45196597
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
[4-[[4-(2-methylpropyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-pyridin-4-ylmethanol
CID 118756708
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
2-phenyl-1-[4-(quinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 45193985
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 26357267

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The IUPAC name of 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol (CID 126464804) is 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol.
What is the SMILES notation for 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The canonical SMILES for 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol is OC(CCc1ccccc1)c1ccc2c(c1)CN(Cc1ccncc1)CCO2.
What is the InChIKey of 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The InChIKey is OJCOLBWPRCRYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c27-23(8-6-19-4-2-1-3-5-19)21-7-9-24-22(16-21)18-26(14-15-28-24)17-20-10-12-25-13-11-20/h1-5,7,9-13,16,23,27H,6,8,14-15,17-18H2.
What are the key properties of 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol has a molecular weight of 374.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol is sourced from PubChem (CID 126464804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).