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

C22H23F2N3O3 — CID 90236817

IUPACtert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(CCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C22H23F2N3O3/c1-13-6-5-7-17-19(13)26-18(8-9-25-21(29)30-22(2,3)4)27(20(17)28)16-11-14(23)10-15(24)12-16/h5-7,10-12H,8-9H2,1-4H3,(H,25,29)
InChIKeyBRFIYQGQIZHHSD-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.04
Rot. Bonds4

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

tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90236817) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90236817
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Nametert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(CCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C22H23F2N3O3/c1-13-6-5-7-17-19(13)26-18(8-9-25-21(29)30-22(2,3)4)27(20(17)28)16-11-14(23)10-15(24)12-16/h5-7,10-12H,8-9H2,1-4H3,(H,25,29)
InChIKeyBRFIYQGQIZHHSD-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
tert-butyl N-[2-(4-methyl-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 123773332
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
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
CID 90238300
tert-butyl N-[2-[1-(3-fluorophenyl)indol-2-yl]ethyl]carbamate
CID 123463276
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
CID 104952037
tert-butyl N-[1-[8-methyl-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]propyl]carbamate
CID 139556761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90236817) is tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate is Cc1cccc2c(=O)n(-c3cc(F)cc(F)c3)c(CCNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is BRFIYQGQIZHHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-6-5-7-17-19(13)26-18(8-9-25-21(29)30-22(2,3)4)27(20(17)28)16-11-14(23)10-15(24)12-16/h5-7,10-12H,8-9H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 415.44 g/mol, XLogP of 4.04, 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-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90236817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).