4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C12H13FN2O2S — CID 144752437

IUPAC4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC=C1Nc2sc3c(c2C(=O)N1F)CC(C)(C)OC3
InChIInChI=1S/C12H13FN2O2S/c1-6-14-10-9(11(16)15(6)13)7-4-12(2,3)17-5-8(7)18-10/h14H,1,4-5H2,2-3H3
InChIKeyJUJUIILINXVNKF-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.82
Rot. Bonds

About 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 144752437) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID144752437
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESC=C1Nc2sc3c(c2C(=O)N1F)CC(C)(C)OC3
InChIInChI=1S/C12H13FN2O2S/c1-6-14-10-9(11(16)15(6)13)7-4-12(2,3)17-5-8(7)18-10/h14H,1,4-5H2,2-3H3
InChIKeyJUJUIILINXVNKF-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 144752437) is 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C=C1Nc2sc3c(c2C(=O)N1F)CC(C)(C)OC3.
What is the InChIKey of 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is JUJUIILINXVNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-6-14-10-9(11(16)15(6)13)7-4-12(2,3)17-5-8(7)18-10/h14H,1,4-5H2,2-3H3.
What are the key properties of 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 268.31 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-12,12-dimethyl-5-methylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 144752437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).