(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

C34H22Br2F4N4O4 — CID 160803491

IUPAC(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
SMILESO=C1C[C@@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/2C17H11BrF2N2O2/c2*18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h2*1-6,8,11,17H,7H2/t2*11-/m10/s1
InChIKeySDJRZGMBKHZZTP-FGYXOPSTSA-N
MW786.37 g/mol
LogP8.83
Rot. Bonds6

About (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

(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 (PubChem CID 160803491) has the molecular formula C34H22Br2F4N4O4 and a molecular weight of 786.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160803491
Molecular FormulaC34H22Br2F4N4O4
Molecular Weight786.37 g/mol
Exact Mass783.99
IUPAC Name(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
SMILESO=C1C[C@@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/2C17H11BrF2N2O2/c2*18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h2*1-6,8,11,17H,7H2/t2*11-/m10/s1
InChIKeySDJRZGMBKHZZTP-FGYXOPSTSA-N
XLogP8.83
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153316
(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153414
3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 122619521
(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153576
(3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118138883
(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
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153425
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
tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate
CID 139503793
4-bromo-14-(2-methoxyphenyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraene
CID 122621394
(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)-[2-(difluoromethoxy)phenyl]methanol
CID 118235690
(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118138881

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.
What is the InChIKey of (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?
The InChIKey is SDJRZGMBKHZZTP-FGYXOPSTSA-N. The full InChI is InChI=1S/2C17H11BrF2N2O2/c2*18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h2*1-6,8,11,17H,7H2/t2*11-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 786.37 g/mol, XLogP of 8.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160803491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).