12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C17H12BrF3N2O2 — CID 118152390

IUPAC12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1Br)C(c1ccccc1OC(F)F)OCC3
InChIInChI=1S/C17H12BrF3N2O2/c18-10-8-23-14(7-11(10)19)22-12-5-6-24-16(15(12)23)9-3-1-2-4-13(9)25-17(20)21/h1-4,7-8,16-17H,5-6H2
InChIKeyJPXUADVUVXWVDW-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.50
Rot. Bonds3

About 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118152390) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118152390
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1Br)C(c1ccccc1OC(F)F)OCC3
InChIInChI=1S/C17H12BrF3N2O2/c18-10-8-23-14(7-11(10)19)22-12-5-6-24-16(15(12)23)9-3-1-2-4-13(9)25-17(20)21/h1-4,7-8,16-17H,5-6H2
InChIKeyJPXUADVUVXWVDW-UHFFFAOYSA-N
XLogP4.50
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene with MolForge

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Related Compounds

11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylic acid
CID 150899694
(3R)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 139504207
6-bromo-2-(chloromethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoroimidazo[1,2-a]pyridine
CID 118235830
(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152477
2-[4-[3-[2-(difluoromethoxy)phenyl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-2-ol
CID 122538439
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152488
(6-bromo-7-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-[2-(difluoromethoxy)phenyl]methanone
CID 118235631
(3S)-12-(2-cyclopropylpyrimidin-5-yl)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-8-azatricyclo[7.5.0.02,7]tetradeca-1,7,9,11,13-pentaene
CID 139541055
12-chloro-3-phenyl-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152398
ethyl 11-bromo-3-[2-(difluoromethoxy)-5-fluorophenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carboxylate
CID 118138942
(3R)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one;(3S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 160803491

Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 118152390) is 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Fc1cc2nc3c(n2cc1Br)C(c1ccccc1OC(F)F)OCC3.
What is the InChIKey of 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is JPXUADVUVXWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-10-8-23-14(7-11(10)19)22-12-5-6-24-16(15(12)23)9-3-1-2-4-13(9)25-17(20)21/h1-4,7-8,16-17H,5-6H2.
What are the key properties of 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 413.19 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118152390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).