tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

C23H20FN5O3 — CID 90235309

IUPACtert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H20FN5O3/c1-13(27-22(31)32-23(2,3)4)20-28-18-7-5-6-15(12-26)19(18)21(30)29(20)17-9-14(11-25)8-16(24)10-17/h5-10,13H,1-4H3,(H,27,31)
InChIKeyBBKYVZUVIWVSKF-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (PubChem CID 90235309) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
PubChem CID90235309
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Nametert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C23H20FN5O3/c1-13(27-22(31)32-23(2,3)4)20-28-18-7-5-6-15(12-26)19(18)21(30)29(20)17-9-14(11-25)8-16(24)10-17/h5-10,13H,1-4H3,(H,27,31)
InChIKeyBBKYVZUVIWVSKF-UHFFFAOYSA-N
XLogP3.85
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate (CID 90235309) is tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
The InChIKey is BBKYVZUVIWVSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-13(27-22(31)32-23(2,3)4)20-28-18-7-5-6-15(12-26)19(18)21(30)29(20)17-9-14(11-25)8-16(24)10-17/h5-10,13H,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate has a molecular weight of 433.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90235309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).