(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C23H18F3N3O — CID 90250241

IUPAC(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1C[C@](C1CC1)(C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)22(16-6-7-16)11-10-20-28-19-13-15(4-8-17-3-1-2-12-27-17)5-9-18(19)21(30)29(20)14-22/h1-3,5,9,12-13,16H,6-7,10-11,14H2/t22-/m1/s1
InChIKeyPVEIGEHZSCDKRQ-JOCHJYFZSA-N
MW409.41 g/mol
LogP4.10
Rot. Bonds1

About (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 90250241) has the molecular formula C23H18F3N3O and a molecular weight of 409.41 g/mol. Its IUPAC name is (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID90250241
Molecular FormulaC23H18F3N3O
Molecular Weight409.41 g/mol
Exact Mass409.14
IUPAC Name(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1C[C@](C1CC1)(C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N3O/c24-23(25,26)22(16-6-7-16)11-10-20-28-19-13-15(4-8-17-3-1-2-12-27-17)5-9-18(19)21(30)29(20)14-22/h1-3,5,9,12-13,16H,6-7,10-11,14H2/t22-/m1/s1
InChIKeyPVEIGEHZSCDKRQ-JOCHJYFZSA-N
XLogP4.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.10
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 (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 90250241) is (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1C[C@](C1CC1)(C(F)(F)F)CC2.
What is the InChIKey of (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is PVEIGEHZSCDKRQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H18F3N3O/c24-23(25,26)22(16-6-7-16)11-10-20-28-19-13-15(4-8-17-3-1-2-12-27-17)5-9-18(19)21(30)29(20)14-22/h1-3,5,9,12-13,16H,6-7,10-11,14H2/t22-/m1/s1.
What are the key properties of (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 409.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 90250241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).