3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C39H41Br2F3N2O6S — CID 159058925

IUPAC3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(F)cc(Br)c1.O=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18BrF2NO3S.C19H23BrFNO3/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18;1-19(2,3)25-18(24)22-15-8-12(9-15)17(22)16(23)5-4-11-6-13(20)10-14(21)7-11/h2-5,7-8,11,13,17,20H,1,6,9-10H2;6-7,10,12,15,17H,4-5,8-9H2,1-3H3
InChIKeyJYFDNRYNHTUSHM-UHFFFAOYSA-N
MW882.63 g/mol
LogP8.57
Rot. Bonds10

About 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 159058925) has the molecular formula C39H41Br2F3N2O6S and a molecular weight of 882.63 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID159058925
Molecular FormulaC39H41Br2F3N2O6S
Molecular Weight882.63 g/mol
Exact Mass880.10
IUPAC Name3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(F)cc(Br)c1.O=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18BrF2NO3S.C19H23BrFNO3/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18;1-19(2,3)25-18(24)22-15-8-12(9-15)17(22)16(23)5-4-11-6-13(20)10-14(21)7-11/h2-5,7-8,11,13,17,20H,1,6,9-10H2;6-7,10,12,15,17H,4-5,8-9H2,1-3H3
InChIKeyJYFDNRYNHTUSHM-UHFFFAOYSA-N
XLogP8.57
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.63
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 157497155
tert-butyl 3-[3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 158415896
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 145183939
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one;1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]-3-[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]propan-1-one
CID 157135900
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[4-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-fluorophenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149421471
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 159058925) is 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)C1C(=O)CCc1cc(F)cc(Br)c1.O=C(CCc1cc(F)cc(Br)c1)C1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is JYFDNRYNHTUSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO3S.C19H23BrFNO3/c21-14-7-12(8-16(23)11-14)1-6-19(25)20-13-9-17(10-13)24(20)28(26,27)18-4-2-15(22)3-5-18;1-19(2,3)25-18(24)22-15-8-12(9-15)17(22)16(23)5-4-11-6-13(20)10-14(21)7-11/h2-5,7-8,11,13,17,20H,1,6,9-10H2;6-7,10,12,15,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 882.63 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;tert-butyl 3-[3-(3-bromo-5-fluorophenyl)propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 159058925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).