3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one

C12H13NO2 — CID 178153666

IUPAC3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one
SMILESO=c1c2c(cc3n1CC=C3)CCCOC2
InChIInChI=1S/C12H13NO2/c14-12-11-8-15-6-2-3-9(11)7-10-4-1-5-13(10)12/h1,4,7H,2-3,5-6,8H2
InChIKeyRXLTVNYSSLKDNX-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.34
Rot. Bonds

About 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one

3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one (PubChem CID 178153666) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one.

Molecular Properties

Compound Name3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one
PubChem CID178153666
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one
SMILESO=c1c2c(cc3n1CC=C3)CCCOC2
InChIInChI=1S/C12H13NO2/c14-12-11-8-15-6-2-3-9(11)7-10-4-1-5-13(10)12/h1,4,7H,2-3,5-6,8H2
InChIKeyRXLTVNYSSLKDNX-UHFFFAOYSA-N
XLogP1.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one?
The IUPAC name of 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one (CID 178153666) is 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one.
What is the SMILES notation for 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one?
The canonical SMILES for 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one is O=c1c2c(cc3n1CC=C3)CCCOC2.
What is the InChIKey of 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one?
The InChIKey is RXLTVNYSSLKDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12-11-8-15-6-2-3-9(11)7-10-4-1-5-13(10)12/h1,4,7H,2-3,5-6,8H2.
What are the key properties of 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one?
3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one has a molecular weight of 203.24 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,9-tetrahydro-1H-oxepino[3,4-f]indolizin-11-one is sourced from PubChem (CID 178153666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).