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

C27H25F2NO3 — CID 142415810

IUPACethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(C(F)F)c(Cc3ccccc3)cc1CC21CCC1
InChIInChI=1S/C27H25F2NO3/c1-2-33-26(32)22-16-30-23(14-24(22)31)20-13-21(25(28)29)18(11-17-7-4-3-5-8-17)12-19(20)15-27(30)9-6-10-27/h3-5,7-8,12-14,16,25H,2,6,9-11,15H2,1H3
InChIKeyIUFGVCVXNACDRX-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.66
Rot. Bonds5

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

ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 142415810) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID142415810
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nameethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(C(F)F)c(Cc3ccccc3)cc1CC21CCC1
InChIInChI=1S/C27H25F2NO3/c1-2-33-26(32)22-16-30-23(14-24(22)31)20-13-21(25(28)29)18(11-17-7-4-3-5-8-17)12-19(20)15-27(30)9-6-10-27/h3-5,7-8,12-14,16,25H,2,6,9-11,15H2,1H3
InChIKeyIUFGVCVXNACDRX-UHFFFAOYSA-N
XLogP5.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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
10-(4-Fluorophenyl)-9-(4-methoxybutyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336334
fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415723
ethyl 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415761
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
10,11-Bis(4-fluorophenyl)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 163875943
Ethyl 9,10-difluoro-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11427146
ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 21234939
ethyl (E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,2,2-trifluoroacetyl)but-2-enoate
CID 21234946

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 142415810) is ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(C(F)F)c(Cc3ccccc3)cc1CC21CCC1.
What is the InChIKey of ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is IUFGVCVXNACDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-2-33-26(32)22-16-30-23(14-24(22)31)20-13-21(25(28)29)18(11-17-7-4-3-5-8-17)12-19(20)15-27(30)9-6-10-27/h3-5,7-8,12-14,16,25H,2,6,9-11,15H2,1H3.
What are the key properties of ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 142415810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).