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

C42H36ClFN6O2 — CID 157274181

IUPAC1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(Cl)c3c2=O)C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(F)c3c2=O)C1
InChIInChI=1S/C21H18ClN3O.C21H18FN3O/c2*1-21(2)8-10-25-18(13-21)24-17-12-14(11-16(22)19(17)20(25)26)6-7-15-5-3-4-9-23-15/h2*3-5,9,11-12H,8,10,13H2,1-2H3
InChIKeyAYWXQCHYLXZWSF-UHFFFAOYSA-N
MW711.24 g/mol
LogP7.12
Rot. Bonds

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

1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 157274181) has the molecular formula C42H36ClFN6O2 and a molecular weight of 711.24 g/mol. Its IUPAC name is 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID157274181
Molecular FormulaC42H36ClFN6O2
Molecular Weight711.24 g/mol
Exact Mass710.26
IUPAC Name1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESCC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(Cl)c3c2=O)C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(F)c3c2=O)C1
InChIInChI=1S/C21H18ClN3O.C21H18FN3O/c2*1-21(2)8-10-25-18(13-21)24-17-12-14(11-16(22)19(17)20(25)26)6-7-15-5-3-4-9-23-15/h2*3-5,9,11-12H,8,10,13H2,1-2H3
InChIKeyAYWXQCHYLXZWSF-UHFFFAOYSA-N
XLogP7.12
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.24
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 157274181) is 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(Cl)c3c2=O)C1.CC1(C)CCn2c(nc3cc(C#Cc4ccccn4)cc(F)c3c2=O)C1.
What is the InChIKey of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is AYWXQCHYLXZWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O.C21H18FN3O/c2*1-21(2)8-10-25-18(13-21)24-17-12-14(11-16(22)19(17)20(25)26)6-7-15-5-3-4-9-23-15/h2*3-5,9,11-12H,8,10,13H2,1-2H3.
What are the key properties of 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 711.24 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;1-fluoro-7,7-dimethyl-3-(2-pyridin-2-ylethynyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 157274181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).