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

C17H13BrF2N2O2 — CID 18579298

IUPAC4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H13BrF2N2O2/c1-17-8-14(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)10-3-4-12(19)13(20)7-10/h2-7,14H,8H2,1H3,(H,21,23)
InChIKeyGUKNKGAMRPRIQK-UHFFFAOYSA-N
MW395.20 g/mol
LogP4.50
Rot. Bonds1

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

4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18579298) has the molecular formula C17H13BrF2N2O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is 4-bromo-10-(3,4-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-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18579298
Molecular FormulaC17H13BrF2N2O2
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Name4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H13BrF2N2O2/c1-17-8-14(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)10-3-4-12(19)13(20)7-10/h2-7,14H,8H2,1H3,(H,21,23)
InChIKeyGUKNKGAMRPRIQK-UHFFFAOYSA-N
XLogP4.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3,4-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-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18579298) is 4-bromo-10-(3,4-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-bromo-10-(3,4-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-bromo-10-(3,4-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)N1c1ccc(F)c(F)c1)c1cc(Br)ccc1O2.
What is the InChIKey of 4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is GUKNKGAMRPRIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2/c1-17-8-14(11-6-9(18)2-5-15(11)24-17)21-16(23)22(17)10-3-4-12(19)13(20)7-10/h2-7,14H,8H2,1H3,(H,21,23).
What are the key properties of 4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-bromo-10-(3,4-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 395.20 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3,4-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 18579298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).