[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate

C21H22FN3O3 — CID 122655078

IUPAC[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)[C@](C)(OC(N)=O)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22FN3O3/c1-20(2,3)21(4,28-19(23)27)18-24-15-12-8-11-14(22)16(15)17(26)25(18)13-9-6-5-7-10-13/h5-12H,1-4H3,(H2,23,27)/t21-/m1/s1
InChIKeyNGJYXEYCQAOXHM-OAQYLSRUSA-N
MW383.42 g/mol
LogP3.88
Rot. Bonds3

About [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate

[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 122655078) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
PubChem CID122655078
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)[C@](C)(OC(N)=O)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22FN3O3/c1-20(2,3)21(4,28-19(23)27)18-24-15-12-8-11-14(22)16(15)17(26)25(18)13-9-6-5-7-10-13/h5-12H,1-4H3,(H2,23,27)/t21-/m1/s1
InChIKeyNGJYXEYCQAOXHM-OAQYLSRUSA-N
XLogP3.88
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
lithium 5-fluoro-4-oxo-3-phenylquinazoline-2-carboxylate
CID 139035725
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
5-fluoro-2-[1,2,2,3,3,3-hexahydroxy-1-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]-3-phenylquinazolin-4-one
CID 129126439
2-(2-chlorophenyl)-5-fluoro-3-phenylquinazolin-4-one
CID 155671982
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929
[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]methyl N-tert-butylcarbamate
CID 140810079
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
CID 90236940
2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate (CID 122655078) is [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate is CC(C)(C)[C@](C)(OC(N)=O)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is NGJYXEYCQAOXHM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-20(2,3)21(4,28-19(23)27)18-24-15-12-8-11-14(22)16(15)17(26)25(18)13-9-6-5-7-10-13/h5-12H,1-4H3,(H2,23,27)/t21-/m1/s1.
What are the key properties of [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate?
[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 383.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 122655078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).