tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C21H21BrClF4N3O3 — CID 171453942

IUPACtert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2c1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C21H21BrClF4N3O3/c1-20(2,3)33-19(31)30-5-9-7-32-8-10(6-30)13(9)16-11-4-12(21(25,26)27)14(22)15(24)17(11)29-18(23)28-16/h4,9-10,13H,5-8H2,1-3H3
InChIKeyNRIULAXXGOQWKV-UHFFFAOYSA-N
MW554.77 g/mol
LogP5.80
Rot. Bonds1

About tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 171453942) has the molecular formula C21H21BrClF4N3O3 and a molecular weight of 554.77 g/mol. Its IUPAC name is tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID171453942
Molecular FormulaC21H21BrClF4N3O3
Molecular Weight554.77 g/mol
Exact Mass553.04
IUPAC Nametert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2c1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12
InChIInChI=1S/C21H21BrClF4N3O3/c1-20(2,3)33-19(31)30-5-9-7-32-8-10(6-30)13(9)16-11-4-12(21(25,26)27)14(22)15(24)17(11)29-18(23)28-16/h4,9-10,13H,5-8H2,1-3H3
InChIKeyNRIULAXXGOQWKV-UHFFFAOYSA-N
XLogP5.80
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate
CID 166489220
tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
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
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl 4-[amino-[3-amino-7-bromo-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-8-fluoro-6-(trifluoromethyl)quinolin-4-yl]amino]piperidine-1-carboxylate
CID 166466077
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 164903789
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
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
7-bromo-2-chloro-8-fluoro-4-methylsulfanyl-6-(trifluoromethyl)quinazoline;ethane
CID 177213297
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 171453942) is tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2c1nc(Cl)nc2c(F)c(Br)c(C(F)(F)F)cc12.
What is the InChIKey of tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is NRIULAXXGOQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClF4N3O3/c1-20(2,3)33-19(31)30-5-9-7-32-8-10(6-30)13(9)16-11-4-12(21(25,26)27)14(22)15(24)17(11)29-18(23)28-16/h4,9-10,13H,5-8H2,1-3H3.
What are the key properties of tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 554.77 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 171453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).