tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

C21H20F3N3O3 — CID 90235481

IUPACtert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H20F3N3O3/c1-11(25-20(29)30-21(2,3)4)18-26-17-15(6-5-7-16(17)24)19(28)27(18)14-9-12(22)8-13(23)10-14/h5-11H,1-4H3,(H,25,29)/t11-/m0/s1
InChIKeyZJHXWYFVGUPXIS-NSHDSACASA-N
MW419.40 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90235481) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90235481
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Nametert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H20F3N3O3/c1-11(25-20(29)30-21(2,3)4)18-26-17-15(6-5-7-16(17)24)19(28)27(18)14-9-12(22)8-13(23)10-14/h5-11H,1-4H3,(H,25,29)/t11-/m0/s1
InChIKeyZJHXWYFVGUPXIS-NSHDSACASA-N
XLogP4.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90235481) is tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is ZJHXWYFVGUPXIS-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-11(25-20(29)30-21(2,3)4)18-26-17-15(6-5-7-16(17)24)19(28)27(18)14-9-12(22)8-13(23)10-14/h5-11H,1-4H3,(H,25,29)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90235481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).