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

C20H22BrCl2FN4O2 — CID 170624232

IUPACtert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)c(Br)c(F)c2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H22BrCl2FN4O2/c1-9-12-16(15(24)13(21)14(9)22)25-18(23)26-17(12)27-7-10-5-6-11(8-27)28(10)19(29)30-20(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyGSXBCYDWQWMZEL-UHFFFAOYSA-N
MW520.23 g/mol
LogP5.73
Rot. Bonds1

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

tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624232) has the molecular formula C20H22BrCl2FN4O2 and a molecular weight of 520.23 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170624232
Molecular FormulaC20H22BrCl2FN4O2
Molecular Weight520.23 g/mol
Exact Mass518.03
IUPAC Nametert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Cl)c(Br)c(F)c2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H22BrCl2FN4O2/c1-9-12-16(15(24)13(21)14(9)22)25-18(23)26-17(12)27-7-10-5-6-11(8-27)28(10)19(29)30-20(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyGSXBCYDWQWMZEL-UHFFFAOYSA-N
XLogP5.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.23
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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 (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 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-cyano-8-fluoro-5-methoxy-2-methylsulfanylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624406
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 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
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-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453891
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170624250
tert-butyl 3-(2,7-dichloro-8-fluoro-5-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 172516584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 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) is tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Cl)c(Br)c(F)c2nc(Cl)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GSXBCYDWQWMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2FN4O2/c1-9-12-16(15(24)13(21)14(9)22)25-18(23)26-17(12)27-7-10-5-6-11(8-27)28(10)19(29)30-20(2,3)4/h10-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 520.23 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-2,6-dichloro-8-fluoro-5-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).