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

C23H26FN3O3 — CID 137476613

IUPACtert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(29)25-15-8-7-14-19-26-18-13-9-12-17(24)20(18)21(28)27(19)16-10-5-4-6-11-16/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,25,29)
InChIKeyDEEDBQJZGYKIOV-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.37
Rot. Bonds6

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

tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate (PubChem CID 137476613) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
PubChem CID137476613
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H26FN3O3/c1-23(2,3)30-22(29)25-15-8-7-14-19-26-18-13-9-12-17(24)20(18)21(28)27(19)16-10-5-4-6-11-16/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,25,29)
InChIKeyDEEDBQJZGYKIOV-UHFFFAOYSA-N
XLogP4.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236975
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate
CID 151923051
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236896
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
CID 122655078
[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]methyl N-tert-butylcarbamate
CID 140810079
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
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate (CID 137476613) is tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?
The InChIKey is DEEDBQJZGYKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2,3)30-22(29)25-15-8-7-14-19-26-18-13-9-12-17(24)20(18)21(28)27(19)16-10-5-4-6-11-16/h4-6,9-13H,7-8,14-15H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate?
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate has a molecular weight of 411.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate is sourced from PubChem (CID 137476613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).