tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate

C19H23BrClFN4O2 — CID 166138910

IUPACtert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)C1
InChIInChI=1S/C19H23BrClFN4O2/c1-18(2,3)28-17(27)25-19(4,5)10-8-26(9-10)15-11-6-7-12(20)13(22)14(11)23-16(21)24-15/h6-7,10H,8-9H2,1-5H3,(H,25,27)
InChIKeyYIVAUJPYAVXFNO-UHFFFAOYSA-N
MW473.77 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate

tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate (PubChem CID 166138910) has the molecular formula C19H23BrClFN4O2 and a molecular weight of 473.77 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
PubChem CID166138910
Molecular FormulaC19H23BrClFN4O2
Molecular Weight473.77 g/mol
Exact Mass472.07
IUPAC Nametert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)C1
InChIInChI=1S/C19H23BrClFN4O2/c1-18(2,3)28-17(27)25-19(4,5)10-8-26(9-10)15-11-6-7-12(20)13(22)14(11)23-16(21)24-15/h6-7,10H,8-9H2,1-5H3,(H,25,27)
InChIKeyYIVAUJPYAVXFNO-UHFFFAOYSA-N
XLogP4.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 171413218
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
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 N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
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 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 N-[1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]carbamate
CID 167294101
tert-butyl N-[4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]carbamate
CID 168987535
4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-1,4-oxazepane
CID 166162600
tert-butyl N-[(3S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 174032785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate (CID 166138910) is tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)C1.
What is the InChIKey of tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate?
The InChIKey is YIVAUJPYAVXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClFN4O2/c1-18(2,3)28-17(27)25-19(4,5)10-8-26(9-10)15-11-6-7-12(20)13(22)14(11)23-16(21)24-15/h6-7,10H,8-9H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate has a molecular weight of 473.77 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)azetidin-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 166138910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).