N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

C15H15FN4O2 — CID 177350992

IUPACN-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESC=C(C#N)CCNC(=O)CN1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C15H15FN4O2/c1-10(7-17)4-5-18-14(21)9-20-8-11-6-12(16)2-3-13(11)19-15(20)22/h2-3,6H,1,4-5,8-9H2,(H,18,21)(H,19,22)
InChIKeyDSEVFDIULONDPL-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.76
Rot. Bonds5

About N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (PubChem CID 177350992) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
PubChem CID177350992
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC NameN-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESC=C(C#N)CCNC(=O)CN1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C15H15FN4O2/c1-10(7-17)4-5-18-14(21)9-20-8-11-6-12(16)2-3-13(11)19-15(20)22/h2-3,6H,1,4-5,8-9H2,(H,18,21)(H,19,22)
InChIKeyDSEVFDIULONDPL-UHFFFAOYSA-N
XLogP1.76
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethenyl-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 177351346
N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497028
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;2-methylpropane
CID 171497640
N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497300
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 176748885
N-[1-(3,5-difluoro-2-pyridinyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 176748857
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497142
2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide
CID 171497525
6-fluoro-3-[2-[(1S,4R)-5-(4-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351384
6-fluoro-3-[2-[6-(2-fluorophenyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
CID 177351131
N-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 110768108
3-(4-fluorophenyl)-N-[2-(2-oxo-1,3-dihydroindol-5-yl)ethyl]propanamide
CID 110788471

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The IUPAC name of N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (CID 177350992) is N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is C=C(C#N)CCNC(=O)CN1Cc2cc(F)ccc2NC1=O.
What is the InChIKey of N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The InChIKey is DSEVFDIULONDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-10(7-17)4-5-18-14(21)9-20-8-11-6-12(16)2-3-13(11)19-15(20)22/h2-3,6H,1,4-5,8-9H2,(H,18,21)(H,19,22).
What are the key properties of N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide has a molecular weight of 302.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanobut-3-enyl)-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 177350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).