tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

C21H21ClFN3O3 — CID 90236466

IUPACtert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21ClFN3O3/c1-21(2,3)29-20(28)24-12-11-16-25-18-15(23)10-9-14(22)17(18)19(27)26(16)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyXYGUQZXSZZZOFG-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (PubChem CID 90236466) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
PubChem CID90236466
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Nametert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21ClFN3O3/c1-21(2,3)29-20(28)24-12-11-16-25-18-15(23)10-9-14(22)17(18)19(27)26(16)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyXYGUQZXSZZZOFG-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[2-(4-methyl-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 123773332
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236817
tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236975
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236896
2-[5-chloro-3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90237261
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 163600109
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
5-chloro-2-ethyl-8-fluoro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one
CID 144759676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (CID 90236466) is tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The InChIKey is XYGUQZXSZZZOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-21(2,3)29-20(28)24-12-11-16-25-18-15(23)10-9-14(22)17(18)19(27)26(16)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate has a molecular weight of 417.87 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 90236466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).