3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C15H12BrF3N4O2 — CID 174215051

IUPAC3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C15H12BrF3N4O2/c16-10-9(17)3-8-12(11(10)18)20-14(19)21-13(8)22-4-6-1-2-7(5-22)23(6)15(24)25/h3,6-7H,1-2,4-5H2,(H,24,25)
InChIKeyCJDUIOQPJQHUIF-UHFFFAOYSA-N
MW417.19 g/mol
LogP3.14
Rot. Bonds1

About 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174215051) has the molecular formula C15H12BrF3N4O2 and a molecular weight of 417.19 g/mol. Its IUPAC name is 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174215051
Molecular FormulaC15H12BrF3N4O2
Molecular Weight417.19 g/mol
Exact Mass416.01
IUPAC Name3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C15H12BrF3N4O2/c16-10-9(17)3-8-12(11(10)18)20-14(19)21-13(8)22-4-6-1-2-7(5-22)23(6)15(24)25/h3,6-7H,1-2,4-5H2,(H,24,25)
InChIKeyCJDUIOQPJQHUIF-UHFFFAOYSA-N
XLogP3.14
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 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 (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)-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
(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one
CID 176908508
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
tert-butyl 3-(6,8-difluoro-2-methoxy-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170000688
3-[2-chloro-6,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 172756078
6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
CID 169126415
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 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174215051) is 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2.
What is the InChIKey of 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is CJDUIOQPJQHUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O2/c16-10-9(17)3-8-12(11(10)18)20-14(19)21-13(8)22-4-6-1-2-7(5-22)23(6)15(24)25/h3,6-7H,1-2,4-5H2,(H,24,25).
What are the key properties of 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 417.19 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174215051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).