4,11-dihydro-[1]benzoxepino[3,4-b]pyridine

C13H11NO — CID 67938472

IUPAC4,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESC1=CNC2=COc3ccccc3CC2=C1
InChIInChI=1S/C13H11NO/c1-2-6-13-11(4-1)8-10-5-3-7-14-12(10)9-15-13/h1-7,9,14H,8H2
InChIKeyMRJBVENEDCDRJA-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.51
Rot. Bonds

About 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine

4,11-dihydro-[1]benzoxepino[3,4-b]pyridine (PubChem CID 67938472) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine.

Molecular Properties

Compound Name4,11-dihydro-[1]benzoxepino[3,4-b]pyridine
PubChem CID67938472
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4,11-dihydro-[1]benzoxepino[3,4-b]pyridine
SMILESC1=CNC2=COc3ccccc3CC2=C1
InChIInChI=1S/C13H11NO/c1-2-6-13-11(4-1)8-10-5-3-7-14-12(10)9-15-13/h1-7,9,14H,8H2
InChIKeyMRJBVENEDCDRJA-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The IUPAC name of 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine (CID 67938472) is 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine.
What is the SMILES notation for 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The canonical SMILES for 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine is C1=CNC2=COc3ccccc3CC2=C1.
What is the InChIKey of 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
The InChIKey is MRJBVENEDCDRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-2-6-13-11(4-1)8-10-5-3-7-14-12(10)9-15-13/h1-7,9,14H,8H2.
What are the key properties of 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine?
4,11-dihydro-[1]benzoxepino[3,4-b]pyridine has a molecular weight of 197.24 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dihydro-[1]benzoxepino[3,4-b]pyridine is sourced from PubChem (CID 67938472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).