tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C20H20BrF5N4O2S — CID 171453891

IUPACtert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(SC(F)(F)F)cc13)C2
InChIInChI=1S/C20H20BrF5N4O2S/c1-19(2,3)32-18(31)30-9-4-5-10(30)8-29(7-9)16-11-6-12(33-20(24,25)26)13(21)14(22)15(11)27-17(23)28-16/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyFSEUTOSUPVQRIF-UHFFFAOYSA-N
MW555.37 g/mol
LogP5.87
Rot. Bonds2

About tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171453891) has the molecular formula C20H20BrF5N4O2S and a molecular weight of 555.37 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171453891
Molecular FormulaC20H20BrF5N4O2S
Molecular Weight555.37 g/mol
Exact Mass554.04
IUPAC Nametert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(SC(F)(F)F)cc13)C2
InChIInChI=1S/C20H20BrF5N4O2S/c1-19(2,3)32-18(31)30-9-4-5-10(30)8-29(7-9)16-11-6-12(33-20(24,25)26)13(21)14(22)15(11)27-17(23)28-16/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyFSEUTOSUPVQRIF-UHFFFAOYSA-N
XLogP5.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.37
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174213978
tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453966
tert-butyl (1R,5S)-3-[7-bromo-8-fluoro-2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168990794
tert-butyl 3-[2-[acetyl(methyl)amino]-7-bromo-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170768904
tert-butyl 3-[6-chloro-7-(4,6-dimethyl-2-pyridinyl)-2,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174349024
3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174215051
tert-butyl 3-[2-[3-(5-azaspiro[2.3]hexan-5-yl)azetidin-1-yl]-7-bromo-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164904447
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232
tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171453891) is tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(SC(F)(F)F)cc13)C2.
What is the InChIKey of tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FSEUTOSUPVQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF5N4O2S/c1-19(2,3)32-18(31)30-9-4-5-10(30)8-29(7-9)16-11-6-12(33-20(24,25)26)13(21)14(22)15(11)27-17(23)28-16/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 555.37 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).