tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H25BrFN5O3S — CID 170624406

IUPACtert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1c(C#N)c(Br)c(F)c2nc(SC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H25BrFN5O3S/c1-22(2,3)32-21(30)29-11-6-7-12(29)10-28(9-11)19-14-17(26-20(27-19)33-5)16(24)15(23)13(8-25)18(14)31-4/h11-12H,6-7,9-10H2,1-5H3
InChIKeyLPRGLMYVDRCEFS-UHFFFAOYSA-N
MW538.44 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624406) has the molecular formula C22H25BrFN5O3S and a molecular weight of 538.44 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170624406
Molecular FormulaC22H25BrFN5O3S
Molecular Weight538.44 g/mol
Exact Mass537.08
IUPAC Nametert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1c(C#N)c(Br)c(F)c2nc(SC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C22H25BrFN5O3S/c1-22(2,3)32-21(30)29-11-6-7-12(29)10-28(9-11)19-14-17(26-20(27-19)33-5)16(24)15(23)13(8-25)18(14)31-4/h11-12H,6-7,9-10H2,1-5H3
InChIKeyLPRGLMYVDRCEFS-UHFFFAOYSA-N
XLogP4.72
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
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-(7-bromo-6-chloro-8-fluoro-5-methoxy-2-methylsulfonylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624337
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-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175974592
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 177090673
tert-butyl 3-[7-bromo-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453891
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-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624206
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 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) is tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1c(C#N)c(Br)c(F)c2nc(SC)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LPRGLMYVDRCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O3S/c1-22(2,3)32-21(30)29-11-6-7-12(29)10-28(9-11)19-14-17(26-20(27-19)33-5)16(24)15(23)13(8-25)18(14)31-4/h11-12H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 538.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-6-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).