10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid

C20H15F2NO3 — CID 135313828

IUPAC10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C1(CCC1)C2
InChIInChI=1S/C20H15F2NO3/c1-2-11-6-12-9-20(4-3-5-20)23-10-15(19(25)26)17(24)8-16(23)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2,(H,25,26)
InChIKeyJGBYSWXIUSDFJN-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.57
Rot. Bonds2

About 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid

10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (PubChem CID 135313828) has the molecular formula C20H15F2NO3 and a molecular weight of 355.34 g/mol. Its IUPAC name is 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
PubChem CID135313828
Molecular FormulaC20H15F2NO3
Molecular Weight355.34 g/mol
Exact Mass355.10
IUPAC Name10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C1(CCC1)C2
InChIInChI=1S/C20H15F2NO3/c1-2-11-6-12-9-20(4-3-5-20)23-10-15(19(25)26)17(24)8-16(23)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2,(H,25,26)
InChIKeyJGBYSWXIUSDFJN-UHFFFAOYSA-N
XLogP3.57
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid (CID 135313828) is 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is C#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C1(CCC1)C2.
What is the InChIKey of 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is JGBYSWXIUSDFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3/c1-2-11-6-12-9-20(4-3-5-20)23-10-15(19(25)26)17(24)8-16(23)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2,(H,25,26).
What are the key properties of 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid?
10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 135313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).