1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one

C21H15F2N3O — CID 71488669

IUPAC1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1(CC2)CC1(F)F
InChIInChI=1S/C21H15F2N3O/c22-21(23)12-20(21)9-8-18-25-17-11-14(4-6-15-3-1-2-10-24-15)5-7-16(17)19(27)26(18)13-20/h1-3,5,7,10-11H,8-9,12-13H2
InChIKeyHJIWIOIFAPNREF-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.16
Rot. Bonds

About 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one

1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one (PubChem CID 71488669) has the molecular formula C21H15F2N3O and a molecular weight of 363.37 g/mol. Its IUPAC name is 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one.

Molecular Properties

Compound Name1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
PubChem CID71488669
Molecular FormulaC21H15F2N3O
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1(CC2)CC1(F)F
InChIInChI=1S/C21H15F2N3O/c22-21(23)12-20(21)9-8-18-25-17-11-14(4-6-15-3-1-2-10-24-15)5-7-16(17)19(27)26(18)13-20/h1-3,5,7,10-11H,8-9,12-13H2
InChIKeyHJIWIOIFAPNREF-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.16
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 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one?
The IUPAC name of 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one (CID 71488669) is 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one.
What is the SMILES notation for 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one?
The canonical SMILES for 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one is O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CC1(CC2)CC1(F)F.
What is the InChIKey of 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one?
The InChIKey is HJIWIOIFAPNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O/c22-21(23)12-20(21)9-8-18-25-17-11-14(4-6-15-3-1-2-10-24-15)5-7-16(17)19(27)26(18)13-20/h1-3,5,7,10-11H,8-9,12-13H2.
What are the key properties of 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one?
1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one has a molecular weight of 363.37 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one is sourced from PubChem (CID 71488669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).