(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one

C15H11NO — CID 87490799

IUPAC(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one
SMILESO=C1CC=C/C2=N/C=C\C=c3\cccc\c3=C\12
InChIInChI=1S/C15H11NO/c17-14-9-3-8-13-15(14)12-7-2-1-5-11(12)6-4-10-16-13/h1-8,10H,9H2/b6-4-,10-4-,11-6-,15-12+,16-10-,16-13-
InChIKeySMLMZZPTCOGHDZ-VUHMXLTKSA-N
MW221.26 g/mol
LogP1.12
Rot. Bonds

About (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one

(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one (PubChem CID 87490799) has the molecular formula C15H11NO and a molecular weight of 221.26 g/mol. Its IUPAC name is (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one.

Molecular Properties

Compound Name(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one
PubChem CID87490799
Molecular FormulaC15H11NO
Molecular Weight221.26 g/mol
Exact Mass221.08
IUPAC Name(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one
SMILESO=C1CC=C/C2=N/C=C\C=c3\cccc\c3=C\12
InChIInChI=1S/C15H11NO/c17-14-9-3-8-13-15(14)12-7-2-1-5-11(12)6-4-10-16-13/h1-8,10H,9H2/b6-4-,10-4-,11-6-,15-12+,16-10-,16-13-
InChIKeySMLMZZPTCOGHDZ-VUHMXLTKSA-N
XLogP1.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one?
The IUPAC name of (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one (CID 87490799) is (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one.
What is the SMILES notation for (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one?
The canonical SMILES for (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one is O=C1CC=C/C2=N/C=C\C=c3\cccc\c3=C\12.
What is the InChIKey of (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one?
The InChIKey is SMLMZZPTCOGHDZ-VUHMXLTKSA-N. The full InChI is InChI=1S/C15H11NO/c17-14-9-3-8-13-15(14)12-7-2-1-5-11(12)6-4-10-16-13/h1-8,10H,9H2/b6-4-,10-4-,11-6-,15-12+,16-10-,16-13-.
What are the key properties of (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one?
(1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one has a molecular weight of 221.26 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,9Z,11Z)-8-azatricyclo[10.4.0.02,7]hexadeca-1,5,7,9,11,13,15-heptaen-3-one is sourced from PubChem (CID 87490799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).