3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C22H20FN3O — CID 71112870

IUPAC3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C(F)C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C22H20FN3O/c1-22(2)11-10-20-25-19-13-15(6-8-17(19)21(27)26(20)14-22)18(23)9-7-16-5-3-4-12-24-16/h3-6,8,12-13,18H,10-11,14H2,1-2H3
InChIKeyMZCPIQUMVLHNFT-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.83
Rot. Bonds1

About 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 71112870) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID71112870
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCc2nc3cc(C(F)C#Cc4ccccn4)ccc3c(=O)n2C1
InChIInChI=1S/C22H20FN3O/c1-22(2)11-10-20-25-19-13-15(6-8-17(19)21(27)26(20)14-22)18(23)9-7-16-5-3-4-12-24-16/h3-6,8,12-13,18H,10-11,14H2,1-2H3
InChIKeyMZCPIQUMVLHNFT-UHFFFAOYSA-N
XLogP3.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 71112870) is 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCc2nc3cc(C(F)C#Cc4ccccn4)ccc3c(=O)n2C1.
What is the InChIKey of 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is MZCPIQUMVLHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-22(2)11-10-20-25-19-13-15(6-8-17(19)21(27)26(20)14-22)18(23)9-7-16-5-3-4-12-24-16/h3-6,8,12-13,18H,10-11,14H2,1-2H3.
What are the key properties of 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 361.42 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-3-pyridin-2-ylprop-2-ynyl)-8,8-dimethyl-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 71112870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).