tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H21BrF2N4O2 — CID 174213978

IUPACtert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1nc(F)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)26-10-4-5-11(26)9-25(8-10)16-12-6-7-13(20)14(21)15(12)23-17(22)24-16/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyOMSFXUSBXNPCRW-QWRGUYRKSA-N
MW455.30 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174213978) has the molecular formula C19H21BrF2N4O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID174213978
Molecular FormulaC19H21BrF2N4O2
Molecular Weight455.30 g/mol
Exact Mass454.08
IUPAC Nametert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1nc(F)nc3c(F)c(Br)ccc13)C2
InChIInChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)26-10-4-5-11(26)9-25(8-10)16-12-6-7-13(20)14(21)15(12)23-17(22)24-16/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyOMSFXUSBXNPCRW-QWRGUYRKSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 165123664
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 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-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 (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-[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-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624232
tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
CID 166138910
tert-butyl 3-[6-chloro-2,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165123781
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174213978) is tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(c1nc(F)nc3c(F)c(Br)ccc13)C2.
What is the InChIKey of tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OMSFXUSBXNPCRW-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H21BrF2N4O2/c1-19(2,3)28-18(27)26-10-4-5-11(26)9-25(8-10)16-12-6-7-13(20)14(21)15(12)23-17(22)24-16/h6-7,10-11H,4-5,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 455.30 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-(7-bromo-2,8-difluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174213978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).