tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

C21H19ClF3N3O3 — CID 90237181

IUPACtert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2c(Cl)ccc(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-21(2,3)31-20(30)26-7-6-16-27-18-14(22)4-5-15(25)17(18)19(29)28(16)13-9-11(23)8-12(24)10-13/h4-5,8-10H,6-7H2,1-3H3,(H,26,30)
InChIKeyMLWQVBGILATJGP-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90237181) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90237181
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Nametert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc2c(Cl)ccc(F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-21(2,3)31-20(30)26-7-6-16-27-18-14(22)4-5-15(25)17(18)19(29)28(16)13-9-11(23)8-12(24)10-13/h4-5,8-10H,6-7H2,1-3H3,(H,26,30)
InChIKeyMLWQVBGILATJGP-UHFFFAOYSA-N
XLogP4.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
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-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236896
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
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-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
CID 90236714
tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
CID 104952037
tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate
CID 71066361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90237181) is tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc2c(Cl)ccc(F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is MLWQVBGILATJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-21(2,3)31-20(30)26-7-6-16-27-18-14(22)4-5-15(25)17(18)19(29)28(16)13-9-11(23)8-12(24)10-13/h4-5,8-10H,6-7H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 453.85 g/mol, XLogP of 4.52, 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-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90237181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).