4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C17H13ClF2N2O2 — CID 3598319

IUPAC4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cc(F)ccc1F)c1cc(Cl)ccc1O2
InChIInChI=1S/C17H13ClF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-7-10(19)3-4-12(14)20/h2-7,13H,8H2,1H3,(H,21,23)
InChIKeyFYWIRHIQJSURFS-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.39
Rot. Bonds1

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

4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 3598319) has the molecular formula C17H13ClF2N2O2 and a molecular weight of 350.75 g/mol. Its IUPAC name is 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID3598319
Molecular FormulaC17H13ClF2N2O2
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Name4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1cc(F)ccc1F)c1cc(Cl)ccc1O2
InChIInChI=1S/C17H13ClF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-7-10(19)3-4-12(14)20/h2-7,13H,8H2,1H3,(H,21,23)
InChIKeyFYWIRHIQJSURFS-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 3598319) is 4-chloro-10-(2,5-difluorophenyl)-9-methyl-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-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1c1cc(F)ccc1F)c1cc(Cl)ccc1O2.
What is the InChIKey of 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is FYWIRHIQJSURFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2/c1-17-8-13(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)14-7-10(19)3-4-12(14)20/h2-7,13H,8H2,1H3,(H,21,23).
What are the key properties of 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 350.75 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 3598319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).