6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine

C18H14N2O — CID 23342646

IUPAC6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)NC(c1ccncc1)c1ccccc1O2
InChIInChI=1S/C18H14N2O/c1-3-7-16-14(5-1)18(13-9-11-19-12-10-13)20-15-6-2-4-8-17(15)21-16/h1-12,18,20H
InChIKeyQKXYKUYCZCSSKJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.39
Rot. Bonds1

About 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine

6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine (PubChem CID 23342646) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine
PubChem CID23342646
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine
SMILESc1ccc2c(c1)NC(c1ccncc1)c1ccccc1O2
InChIInChI=1S/C18H14N2O/c1-3-7-16-14(5-1)18(13-9-11-19-12-10-13)20-15-6-2-4-8-17(15)21-16/h1-12,18,20H
InChIKeyQKXYKUYCZCSSKJ-UHFFFAOYSA-N
XLogP4.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine (CID 23342646) is 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine is c1ccc2c(c1)NC(c1ccncc1)c1ccccc1O2.
What is the InChIKey of 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
The InChIKey is QKXYKUYCZCSSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-3-7-16-14(5-1)18(13-9-11-19-12-10-13)20-15-6-2-4-8-17(15)21-16/h1-12,18,20H.
What are the key properties of 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine?
6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine has a molecular weight of 274.32 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-5,6-dihydrobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 23342646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).