2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane

C15H20BrFN2O2 — CID 176685608

IUPAC2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
SMILESCC.CC1COc2c(Br)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C13H14BrFN2O2.C2H6/c1-6-5-19-11-7(14)4-8(15)9-10(11)17(6)12(16-9)13(2,3)18;1-2/h4,6,18H,5H2,1-3H3;1-2H3
InChIKeyVTXJJYRHAKUYHQ-UHFFFAOYSA-N
MW359.24 g/mol
LogP4.14
Rot. Bonds1

About 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane

2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane (PubChem CID 176685608) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane.

Molecular Properties

Compound Name2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
PubChem CID176685608
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
SMILESCC.CC1COc2c(Br)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C13H14BrFN2O2.C2H6/c1-6-5-19-11-7(14)4-8(15)9-10(11)17(6)12(16-9)13(2,3)18;1-2/h4,6,18H,5H2,1-3H3;1-2H3
InChIKeyVTXJJYRHAKUYHQ-UHFFFAOYSA-N
XLogP4.14
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane with MolForge

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Related Compounds

2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
CID 170440350
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(3S,4R)-4-[[5-fluoro-4-[(11S)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-6-methylpyrimidin-2-yl]amino]oxan-3-ol
CID 170440104
4-[[5-fluoro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226278
(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 177312182
2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
CID 175434602
[6-bromo-4-fluoro-1-(oxetan-3-yl)benzimidazol-2-yl]methoxy-tert-butyl-dimethylsilane
CID 155639721
[6-bromo-1-(3,3-difluorocyclobutyl)-4-fluorobenzimidazol-2-yl]methoxy-tert-butyl-dimethylsilane
CID 153446323
(3R,4R)-4-[[5-fluoro-4-[(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226237
4-bromo-6,7-difluoro-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 107100730
(6-bromo-1-cyclobutyl-4-fluorobenzimidazol-2-yl)methoxy-tert-butyl-dimethylsilane
CID 153446322
(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
CID 135370187

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane?
The IUPAC name of 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane (CID 176685608) is 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane.
What is the SMILES notation for 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane?
The canonical SMILES for 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane is CC.CC1COc2c(Br)cc(F)c3nc(C(C)(C)O)n1c23.
What is the InChIKey of 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane?
The InChIKey is VTXJJYRHAKUYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2.C2H6/c1-6-5-19-11-7(14)4-8(15)9-10(11)17(6)12(16-9)13(2,3)18;1-2/h4,6,18H,5H2,1-3H3;1-2H3.
What are the key properties of 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane?
2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane has a molecular weight of 359.24 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane is sourced from PubChem (CID 176685608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).