5,6-dihydro-[1]benzoxepino[2,3-b]pyridine

C13H11NO — CID 145135614

IUPAC5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
SMILESc1ccc2c(c1)CCc1cccnc1O2
InChIInChI=1S/C13H11NO/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)15-12/h1-6,9H,7-8H2
InChIKeyQSGNTGVQCJTOBD-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.97
Rot. Bonds

About 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine

5,6-dihydro-[1]benzoxepino[2,3-b]pyridine (PubChem CID 145135614) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine.

Molecular Properties

Compound Name5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
PubChem CID145135614
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
SMILESc1ccc2c(c1)CCc1cccnc1O2
InChIInChI=1S/C13H11NO/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)15-12/h1-6,9H,7-8H2
InChIKeyQSGNTGVQCJTOBD-UHFFFAOYSA-N
XLogP2.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dihydro-[1]benzoxepino[2,3-b]pyridine;N-methylmethanamine
CID 165410480
7-methyl-5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 159917692
5H-[1,5]benzodioxepino[4,3-b]pyridine;methanamine
CID 165410431
3-methyl-5,6-dihydro-[1]benzoxepino[2,3-b]pyridine
CID 145135593
11,12-dihydro-[1]benzoxocino[4,3-b]pyridin-5-one
CID 165346789
10H-chromeno[2,3-b]pyrazine
CID 140937622
[(5S)-5,6-dihydro-[1]benzoxepino[2,3-b]pyridin-5-yl]methanamine
CID 167169305
5-cyclopropyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ol
CID 23131147
(5S)-5H-chromeno[2,3-b]pyridin-5-ol
CID 51374273
(2E)-2-ethylidene-3,4-dihydrochromene
CID 145341121
2,3-bis(ethenyl)-4,5-dihydrooxepino[2,3-b]pyridine;methanamine
CID 165410288
3,4-dihydro-2H-pyrano[2,3-b]pyridine;ethane
CID 90688913

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine?
The IUPAC name of 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine (CID 145135614) is 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine.
What is the SMILES notation for 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine?
The canonical SMILES for 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine is c1ccc2c(c1)CCc1cccnc1O2.
What is the InChIKey of 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine?
The InChIKey is QSGNTGVQCJTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)15-12/h1-6,9H,7-8H2.
What are the key properties of 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine?
5,6-dihydro-[1]benzoxepino[2,3-b]pyridine has a molecular weight of 197.24 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-[1]benzoxepino[2,3-b]pyridine is sourced from PubChem (CID 145135614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).