8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile

C127H107F4N17O6 — CID 158163101

IUPAC8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile
SMILESCC1(C)CC(F)c2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.N#Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCCCC4)n1.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(F)CC2
InChIInChI=1S/2C22H19FN2O.C21H18FN3O.C21H16N4O.C21H19N3O.C20H16FN3O/c1-22(2)10-11-25-20(14-22)24-19-13-16(8-9-18(19)21(25)26)7-6-15-4-3-5-17(23)12-15;1-22(2)11-10-20-24-19-13-16(7-6-15-4-3-5-17(23)12-15)8-9-18(19)21(26)25(20)14-22;1-21(2)12-17(22)19-24-18-11-14(6-8-15-5-3-4-10-23-15)7-9-16(18)20(26)25(19)13-21;22-14-17-6-4-5-16(23-17)10-8-15-9-11-18-19(13-15)24-20-7-2-1-3-12-25(20)21(18)26;1-21(2)11-10-19-23-18-13-15(6-8-16-5-3-4-12-22-16)7-9-17(18)20(25)24(19)14-21;21-15-6-9-19-23-18-13-14(4-7-16-3-1-2-11-22-16)5-8-17(18)20(25)24(19)12-10-15/h2*3-5,8-9,12-13H,10-11,14H2,1-2H3;3-5,7,9-11,17H,12-13H2,1-2H3;4-6,9,11,13H,1-3,7,12H2;3-5,7,9,12-13H,10-11,14H2,1-2H3;1-3,5,8,11,13,15H,6,9-10,12H2
InChIKeyFWNDODPLCZEMCM-UHFFFAOYSA-N
MW2043.36 g/mol
LogP20.27
Rot. Bonds

About 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile

8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile (PubChem CID 158163101) has the molecular formula C127H107F4N17O6 and a molecular weight of 2043.36 g/mol. Its IUPAC name is 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile
PubChem CID158163101
Molecular FormulaC127H107F4N17O6
Molecular Weight2043.36 g/mol
Exact Mass2041.85
IUPAC Name8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile
SMILESCC1(C)CC(F)c2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.N#Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCCCC4)n1.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(F)CC2
InChIInChI=1S/2C22H19FN2O.C21H18FN3O.C21H16N4O.C21H19N3O.C20H16FN3O/c1-22(2)10-11-25-20(14-22)24-19-13-16(8-9-18(19)21(25)26)7-6-15-4-3-5-17(23)12-15;1-22(2)11-10-20-24-19-13-16(7-6-15-4-3-5-17(23)12-15)8-9-18(19)21(26)25(20)14-22;1-21(2)12-17(22)19-24-18-11-14(6-8-15-5-3-4-10-23-15)7-9-16(18)20(26)25(19)13-21;22-14-17-6-4-5-16(23-17)10-8-15-9-11-18-19(13-15)24-20-7-2-1-3-12-25(20)21(18)26;1-21(2)11-10-19-23-18-13-15(6-8-16-5-3-4-12-22-16)7-9-17(18)20(25)24(19)14-21;21-15-6-9-19-23-18-13-14(4-7-16-3-1-2-11-22-16)5-8-17(18)20(25)24(19)12-10-15/h2*3-5,8-9,12-13H,10-11,14H2,1-2H3;3-5,7,9-11,17H,12-13H2,1-2H3;4-6,9,11,13H,1-3,7,12H2;3-5,7,9,12-13H,10-11,14H2,1-2H3;1-3,5,8,11,13,15H,6,9-10,12H2
InChIKeyFWNDODPLCZEMCM-UHFFFAOYSA-N
XLogP20.27
TPSA284.69 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.36
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile?
The IUPAC name of 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile (CID 158163101) is 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile?
The canonical SMILES for 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile is CC1(C)CC(F)c2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n2C1.CC1(C)CCc2nc3cc(C#Cc4ccccn4)ccc3c(=O)n2C1.CC1(C)CCn2c(nc3cc(C#Cc4cccc(F)c4)ccc3c2=O)C1.N#Cc1cccc(C#Cc2ccc3c(=O)n4c(nc3c2)CCCCC4)n1.O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCC(F)CC2.
What is the InChIKey of 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile?
The InChIKey is FWNDODPLCZEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19FN2O.C21H18FN3O.C21H16N4O.C21H19N3O.C20H16FN3O/c1-22(2)10-11-25-20(14-22)24-19-13-16(8-9-18(19)21(25)26)7-6-15-4-3-5-17(23)12-15;1-22(2)11-10-20-24-19-13-16(7-6-15-4-3-5-17(23)12-15)8-9-18(19)21(26)25(20)14-22;1-21(2)12-17(22)19-24-18-11-14(6-8-15-5-3-4-10-23-15)7-9-16(18)20(26)25(19)13-21;22-14-17-6-4-5-16(23-17)10-8-15-9-11-18-19(13-15)24-20-7-2-1-3-12-25(20)21(18)26;1-21(2)11-10-19-23-18-13-15(6-8-16-5-3-4-12-22-16)7-9-17(18)20(25)24(19)14-21;21-15-6-9-19-23-18-13-14(4-7-16-3-1-2-11-22-16)5-8-17(18)20(25)24(19)12-10-15/h2*3-5,8-9,12-13H,10-11,14H2,1-2H3;3-5,7,9-11,17H,12-13H2,1-2H3;4-6,9,11,13H,1-3,7,12H2;3-5,7,9,12-13H,10-11,14H2,1-2H3;1-3,5,8,11,13,15H,6,9-10,12H2.
What are the key properties of 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile?
8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile has a molecular weight of 2043.36 g/mol, XLogP of 20.27, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;6-fluoro-8,8-dimethyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;8-fluoro-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;6-[2-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-3-yl)ethynyl]pyridine-2-carbonitrile is sourced from PubChem (CID 158163101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).