(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C17H14BrF2N3O — CID 118152477

IUPAC(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFC(F)Oc1ccccc1[C@H]1NCCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C17H14BrF2N3O/c18-10-5-6-14-22-12-7-8-21-15(16(12)23(14)9-10)11-3-1-2-4-13(11)24-17(19)20/h1-6,9,15,17,21H,7-8H2/t15-/m1/s1
InChIKeyJBBPVHWDZIJUJU-OAHLLOKOSA-N
MW394.22 g/mol
LogP3.93
Rot. Bonds3

About (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118152477) has the molecular formula C17H14BrF2N3O and a molecular weight of 394.22 g/mol. Its IUPAC name is (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118152477
Molecular FormulaC17H14BrF2N3O
Molecular Weight394.22 g/mol
Exact Mass393.03
IUPAC Name(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFC(F)Oc1ccccc1[C@H]1NCCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C17H14BrF2N3O/c18-10-5-6-14-22-12-7-8-21-15(16(12)23(14)9-10)11-3-1-2-4-13(11)24-17(19)20/h1-6,9,15,17,21H,7-8H2/t15-/m1/s1
InChIKeyJBBPVHWDZIJUJU-OAHLLOKOSA-N
XLogP3.93
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118142501
(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
(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
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
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
5-bromo-15-methyl-3,9,15-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),4,6,8-tetraene
CID 115403554
(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)-3-[2-(difluoromethoxy)phenyl]morpholine;hydrochloride
CID 171192805
2-[2-(difluoromethoxy)phenyl]-3-ethylimidazolidin-4-one
CID 115282046
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)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153488

Frequently Asked Questions

What is the IUPAC name of (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of (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) is (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is FC(F)Oc1ccccc1[C@H]1NCCc2nc3ccc(Br)cn3c21.
What is the InChIKey of (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is JBBPVHWDZIJUJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14BrF2N3O/c18-10-5-6-14-22-12-7-8-21-15(16(12)23(14)9-10)11-3-1-2-4-13(11)24-17(19)20/h1-6,9,15,17,21H,7-8H2/t15-/m1/s1.
What are the key properties of (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
(3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 394.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-12-bromo-3-[2-(difluoromethoxy)phenyl]-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118152477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).