11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C14H13N3O2 — CID 39378180

IUPAC11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESC=CCn1cnc2c(oc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C14H13N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h4,6-7H,1,5H2,2-3H3
InChIKeyVWDABGBRIMOWSG-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.34
Rot. Bonds2

About 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 39378180) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID39378180
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESC=CCn1cnc2c(oc3nc(C)cc(C)c32)c1=O
InChIInChI=1S/C14H13N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h4,6-7H,1,5H2,2-3H3
InChIKeyVWDABGBRIMOWSG-UHFFFAOYSA-N
XLogP2.34
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 39378180) is 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is C=CCn1cnc2c(oc3nc(C)cc(C)c32)c1=O.
What is the InChIKey of 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is VWDABGBRIMOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 255.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 39378180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).