4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine

C15H15NO — CID 137477388

IUPAC4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine
SMILESc1cc2c(c(-c3ccncc3)c1)CCCOC2
InChIInChI=1S/C15H15NO/c1-3-13-11-17-10-2-5-15(13)14(4-1)12-6-8-16-9-7-12/h1,3-4,6-9H,2,5,10-11H2
InChIKeyUPUOFEKFUOZWGC-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.21
Rot. Bonds1

About 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine

4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine (PubChem CID 137477388) has the molecular formula C15H15NO and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine.

Molecular Properties

Compound Name4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine
PubChem CID137477388
Molecular FormulaC15H15NO
Molecular Weight225.29 g/mol
Exact Mass225.12
IUPAC Name4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine
SMILESc1cc2c(c(-c3ccncc3)c1)CCCOC2
InChIInChI=1S/C15H15NO/c1-3-13-11-17-10-2-5-15(13)14(4-1)12-6-8-16-9-7-12/h1,3-4,6-9H,2,5,10-11H2
InChIKeyUPUOFEKFUOZWGC-UHFFFAOYSA-N
XLogP3.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Phenyl-4-pyridinemethanol
CID 98305
1-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylpyridin-1-ium bromide
CID 16192843
4-Pyridinecarboxaldehyde, O-(phenylmethyl)oxime
CID 96307
(2,6-Diethylphenyl)(3-pyridinyl)methyl acetate
CID 5236931
o-Benzylnicotinaldoxime
CID 248756
3-((4-(Pyridin-3-yl)benzyl)oxy)azetidine-1-carbonitrile
CID 118524772
3-(Tetrahydro-2-furanyl)pyridine
CID 53908098
(2,6-Diethylphenyl)(3-pyridinyl)methanol
CID 3610631
1-(1,5-Dihydro-2,4-benzodioxepin-3-ylmethyl)-3-methylpyridin-1-ium bromide
CID 16192907
(2-Methylphenyl)(3-pyridinyl)methanol
CID 4179630
(2-Methylphenyl)(4-pyridinyl)methanol
CID 4385350
[2-Methyl-3-(pyridin-3-yl)phenyl]methanol
CID 13243427

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine?
The IUPAC name of 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine (CID 137477388) is 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine.
What is the SMILES notation for 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine?
The canonical SMILES for 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine is c1cc2c(c(-c3ccncc3)c1)CCCOC2.
What is the InChIKey of 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine?
The InChIKey is UPUOFEKFUOZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO/c1-3-13-11-17-10-2-5-15(13)14(4-1)12-6-8-16-9-7-12/h1,3-4,6-9H,2,5,10-11H2.
What are the key properties of 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine?
4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine has a molecular weight of 225.29 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5-tetrahydro-2-benzoxepin-6-yl)pyridine is sourced from PubChem (CID 137477388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).