2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane

C15H11BrClF4N3O — CID 178101654

IUPAC2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1c(Br)c(C(F)(F)F)cc2c(N3CCOCC4CC43)nc(Cl)nc12
InChIInChI=1S/C15H11BrClF4N3O/c16-10-8(15(19,20)21)4-7-12(11(10)18)22-14(17)23-13(7)24-1-2-25-5-6-3-9(6)24/h4,6,9H,1-3,5H2
InChIKeyALNGTKHRXMTFBZ-UHFFFAOYSA-N
MW440.62 g/mol
LogP4.43
Rot. Bonds1

About 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane

2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 178101654) has the molecular formula C15H11BrClF4N3O and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

Compound Name2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
PubChem CID178101654
Molecular FormulaC15H11BrClF4N3O
Molecular Weight440.62 g/mol
Exact Mass438.97
IUPAC Name2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
SMILESFc1c(Br)c(C(F)(F)F)cc2c(N3CCOCC4CC43)nc(Cl)nc12
InChIInChI=1S/C15H11BrClF4N3O/c16-10-8(15(19,20)21)4-7-12(11(10)18)22-14(17)23-13(7)24-1-2-25-5-6-3-9(6)24/h4,6,9H,1-3,5H2
InChIKeyALNGTKHRXMTFBZ-UHFFFAOYSA-N
XLogP4.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane?
The IUPAC name of 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane (CID 178101654) is 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane.
What is the SMILES notation for 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane?
The canonical SMILES for 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane is Fc1c(Br)c(C(F)(F)F)cc2c(N3CCOCC4CC43)nc(Cl)nc12.
What is the InChIKey of 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane?
The InChIKey is ALNGTKHRXMTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF4N3O/c16-10-8(15(19,20)21)4-7-12(11(10)18)22-14(17)23-13(7)24-1-2-25-5-6-3-9(6)24/h4,6,9H,1-3,5H2.
What are the key properties of 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane?
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 440.62 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 178101654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).