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

C20H14F3NO3 — CID 142415723

IUPACfluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OF)cn1C1(CCC1)C2
InChIInChI=1S/C20H14F3NO3/c1-2-11-6-12-9-20(4-3-5-20)24-10-15(19(26)27-23)17(25)8-16(24)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2
InChIKeyOHAQGMVILKAHCR-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.91
Rot. Bonds2

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

fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 142415723) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Namefluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID142415723
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Namefluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OF)cn1C1(CCC1)C2
InChIInChI=1S/C20H14F3NO3/c1-2-11-6-12-9-20(4-3-5-20)24-10-15(19(26)27-23)17(25)8-16(24)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2
InChIKeyOHAQGMVILKAHCR-UHFFFAOYSA-N
XLogP3.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 135313389
10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 135313519
10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135313828
ethyl 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415761
ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415810
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate
CID 142415908
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415944
Trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 154030687
6-Ethyl-9,10-dimethyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251807
6-Ethyl-8,9-dimethyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251885
6,9,10-Trimethyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134425374
ethyl 9-benzyl-10-ethenyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415945

Frequently Asked Questions

What is the IUPAC name of fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 142415723) is fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is C#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OF)cn1C1(CCC1)C2.
What is the InChIKey of fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is OHAQGMVILKAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3/c1-2-11-6-12-9-20(4-3-5-20)24-10-15(19(26)27-23)17(25)8-16(24)13(12)7-14(11)18(21)22/h1,6-8,10,18H,3-5,9H2.
What are the key properties of fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 373.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 142415723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).