4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C12H12BrFN2O2 — CID 138008646

IUPAC4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCN1C(=O)NC2CC1(C)Oc1c(F)cc(Br)cc12
InChIInChI=1S/C12H12BrFN2O2/c1-12-5-9(15-11(17)16(12)2)7-3-6(13)4-8(14)10(7)18-12/h3-4,9H,5H2,1-2H3,(H,15,17)
InChIKeyVQNSAXVIEAETGQ-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.78
Rot. Bonds

About 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 138008646) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID138008646
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCN1C(=O)NC2CC1(C)Oc1c(F)cc(Br)cc12
InChIInChI=1S/C12H12BrFN2O2/c1-12-5-9(15-11(17)16(12)2)7-3-6(13)4-8(14)10(7)18-12/h3-4,9H,5H2,1-2H3,(H,15,17)
InChIKeyVQNSAXVIEAETGQ-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 138008646) is 4-bromo-6-fluoro-9,10-dimethyl-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-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CN1C(=O)NC2CC1(C)Oc1c(F)cc(Br)cc12.
What is the InChIKey of 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is VQNSAXVIEAETGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-12-5-9(15-11(17)16(12)2)7-3-6(13)4-8(14)10(7)18-12/h3-4,9H,5H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 315.14 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-9,10-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 138008646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).