tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate

C22H24FN3O3 — CID 140814473

IUPACtert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
SMILES[2H][C@@](CC)(NC(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H24FN3O3/c1-5-16(25-21(28)29-22(2,3)4)19-24-17-13-9-12-15(23)18(17)20(27)26(19)14-10-7-6-8-11-14/h6-13,16H,5H2,1-4H3,(H,25,28)/t16-/m0/s1/i16D
InChIKeyQFOZQYXYXFTQNB-FQPAXVBOSA-N
MW398.46 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate

tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate (PubChem CID 140814473) has the molecular formula C22H24FN3O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
PubChem CID140814473
Molecular FormulaC22H24FN3O3
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Nametert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
SMILES[2H][C@@](CC)(NC(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H24FN3O3/c1-5-16(25-21(28)29-22(2,3)4)19-24-17-13-9-12-15(23)18(17)20(27)26(19)14-10-7-6-8-11-14/h6-13,16H,5H2,1-4H3,(H,25,28)/t16-/m0/s1/i16D
InChIKeyQFOZQYXYXFTQNB-FQPAXVBOSA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
CID 122655078
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate (CID 140814473) is tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate is [2H][C@@](CC)(NC(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate?
The InChIKey is QFOZQYXYXFTQNB-FQPAXVBOSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-5-16(25-21(28)29-22(2,3)4)19-24-17-13-9-12-15(23)18(17)20(27)26(19)14-10-7-6-8-11-14/h6-13,16H,5H2,1-4H3,(H,25,28)/t16-/m0/s1/i16D.
What are the key properties of tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate?
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.50, 4 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-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate is sourced from PubChem (CID 140814473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).