3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one

C20H13FN2O — CID 58574726

IUPAC3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2
InChIInChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2
InChIKeyXXOXRPLWDVYOBV-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.35
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one

3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one (PubChem CID 58574726) has the molecular formula C20H13FN2O and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
PubChem CID58574726
Molecular FormulaC20H13FN2O
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2
InChIInChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2
InChIKeyXXOXRPLWDVYOBV-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(3-fluorophenyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 53250280
6-[2-(3-fluorophenyl)ethynyl]-13-methyl-1,9,13-triazatricyclo[8.8.0.03,8]octadeca-3(8),4,6,9-tetraen-2-one
CID 123302834
14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 58574331
3-benzyl-8-[2-(3-fluorophenyl)ethynyl]-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 58574781
3'-[2-(2,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574494
3'-[2-[3-(trifluoromethyl)phenyl]ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574577
3'-[2-(3,4-difluorophenyl)ethynyl]spiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 58574930
9-[2-(5-fluoro-2-pyridinyl)ethynyl]-3,4-dihydro-1H-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 58574497
6,6-difluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydropyrido[2,1-b]quinazolin-11-one
CID 53252339
8-(hydroxymethyl)-3-[2-(3-methylphenyl)ethynyl]-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 90273542
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
4-[2-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)ethynyl]benzonitrile
CID 58574812

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one (CID 58574726) is 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one is O=c1c2ccc(C#Cc3cccc(F)c3)cc2nc2n1CCC=C2.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is XXOXRPLWDVYOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O/c21-16-5-3-4-14(12-16)7-8-15-9-10-17-18(13-15)22-19-6-1-2-11-23(19)20(17)24/h1,3-6,9-10,12-13H,2,11H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one?
3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 316.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-8,9-dihydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 58574726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).