tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

C21H21F2N3O3 — CID 90232844

IUPACtert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21F2N3O3/c1-12(24-20(28)29-21(2,3)4)18-25-17-15(23)11-10-14(22)16(17)19(27)26(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,24,28)
InChIKeyPSSPPWBRZZTWAX-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate

tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (PubChem CID 90232844) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
PubChem CID90232844
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Nametert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H21F2N3O3/c1-12(24-20(28)29-21(2,3)4)18-25-17-15(23)11-10-14(22)16(17)19(27)26(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,24,28)
InChIKeyPSSPPWBRZZTWAX-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 77456126
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate (CID 90232844) is tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2c(F)ccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
The InChIKey is PSSPPWBRZZTWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12(24-20(28)29-21(2,3)4)18-25-17-15(23)11-10-14(22)16(17)19(27)26(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate?
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 90232844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).