(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol

C12H12BrF3N4O — CID 167497418

IUPAC(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2nc(Br)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C12H12BrF3N4O/c1-6-5-19-7(3-9(13)18-19)8-4-17-10(20(6)8)11(2,21)12(14,15)16/h3-4,6,21H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyBOMWDNOOKSEHSB-UPONEAKYSA-N
MW365.15 g/mol
LogP2.85
Rot. Bonds1

About (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 167497418) has the molecular formula C12H12BrF3N4O and a molecular weight of 365.15 g/mol. Its IUPAC name is (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID167497418
Molecular FormulaC12H12BrF3N4O
Molecular Weight365.15 g/mol
Exact Mass364.01
IUPAC Name(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1Cn2nc(Br)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C12H12BrF3N4O/c1-6-5-19-7(3-9(13)18-19)8-4-17-10(20(6)8)11(2,21)12(14,15)16/h3-4,6,21H,5H2,1-2H3/t6-,11+/m0/s1
InChIKeyBOMWDNOOKSEHSB-UPONEAKYSA-N
XLogP2.85
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(2R)-1,1,1-trifluoro-2-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]propan-2-ol
CID 167319587
(2R)-1,1,1-trifluoro-2-[(7S)-11-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 175664204
1-[4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]piperidin-1-yl]ethanone
CID 167319536
(2R)-2-[(7S)-11-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497448
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 167497428
1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
CID 167319539
1-[2-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]ethyl]cyclopropane-1-carbonitrile
CID 167319523
(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167319542
3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 167497532
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 167497537
(4-fluorophenyl)-[3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]azetidin-1-yl]methanone
CID 167319551
1,1,1,3,3,3-hexafluoro-2-[(8S)-8-methyl-10-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4,6,9,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]propan-2-ol
CID 167319606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol (CID 167497418) is (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol is C[C@H]1Cn2nc(Br)cc2-c2cnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BOMWDNOOKSEHSB-UPONEAKYSA-N. The full InChI is InChI=1S/C12H12BrF3N4O/c1-6-5-19-7(3-9(13)18-19)8-4-17-10(20(6)8)11(2,21)12(14,15)16/h3-4,6,21H,5H2,1-2H3/t6-,11+/m0/s1.
What are the key properties of (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 365.15 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7S)-11-bromo-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 167497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).