4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C14H14F2N2O2 — CID 138008654

IUPAC4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC=CCN1C(=O)NC2CC1(C)Oc1c(F)cc(F)cc12
InChIInChI=1S/C14H14F2N2O2/c1-3-4-18-13(19)17-11-7-14(18,2)20-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,19)
InChIKeyXJCWPAAMZQHJPA-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.72
Rot. Bonds2

About 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 138008654) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID138008654
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Name4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC=CCN1C(=O)NC2CC1(C)Oc1c(F)cc(F)cc12
InChIInChI=1S/C14H14F2N2O2/c1-3-4-18-13(19)17-11-7-14(18,2)20-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,19)
InChIKeyXJCWPAAMZQHJPA-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 138008654) is 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C=CCN1C(=O)NC2CC1(C)Oc1c(F)cc(F)cc12.
What is the InChIKey of 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is XJCWPAAMZQHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-3-4-18-13(19)17-11-7-14(18,2)20-12-9(11)5-8(15)6-10(12)16/h3,5-6,11H,1,4,7H2,2H3,(H,17,19).
What are the key properties of 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 280.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 138008654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).