(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C13H16N2O — CID 146646650

IUPAC(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C13H16N2O/c1-2-9-4-12-11-3-10(6-14-7-11)8-15(12)13(16)5-9/h2,4-5,10-11,14H,1,3,6-8H2/t10?,11-/m0/s1
InChIKeySSDSOAIBEZINDQ-DTIOYNMSSA-N
MW216.28 g/mol
LogP1.20
Rot. Bonds1

About (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 146646650) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID146646650
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C13H16N2O/c1-2-9-4-12-11-3-10(6-14-7-11)8-15(12)13(16)5-9/h2,4-5,10-11,14H,1,3,6-8H2/t10?,11-/m0/s1
InChIKeySSDSOAIBEZINDQ-DTIOYNMSSA-N
XLogP1.20
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 146646650) is (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SSDSOAIBEZINDQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-9-4-12-11-3-10(6-14-7-11)8-15(12)13(16)5-9/h2,4-5,10-11,14H,1,3,6-8H2/t10?,11-/m0/s1.
What are the key properties of (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 216.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-ethenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 146646650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).