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

C21H26F2N4O3 — CID 170000688

IUPACtert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(F)c(C)c(F)c2n1
InChIInChI=1S/C21H26F2N4O3/c1-11-15(22)8-14-17(16(11)23)24-19(29-5)25-18(14)26-9-12-6-7-13(10-26)27(12)20(28)30-21(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3
InChIKeySWCQHCDRZBFDKN-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.81
Rot. Bonds2

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

tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170000688) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170000688
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(F)c(C)c(F)c2n1
InChIInChI=1S/C21H26F2N4O3/c1-11-15(22)8-14-17(16(11)23)24-19(29-5)25-18(14)26-9-12-6-7-13(10-26)27(12)20(28)30-21(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3
InChIKeySWCQHCDRZBFDKN-UHFFFAOYSA-N
XLogP3.81
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
CID 167467363
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-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769874
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239420
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170004775
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-(2-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223039
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 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170926095
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
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175943150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170000688) is tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(F)c(C)c(F)c2n1.
What is the InChIKey of tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SWCQHCDRZBFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-11-15(22)8-14-17(16(11)23)24-19(29-5)25-18(14)26-9-12-6-7-13(10-26)27(12)20(28)30-21(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170000688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).