ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate

C24H29F2NO3 — CID 142415944

IUPACethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OCC)cn1C(C)(C(C)C)C2
InChIInChI=1S/C24H29F2NO3/c1-6-8-15-9-16-12-24(5,14(3)4)27-13-19(23(29)30-7-2)21(28)11-20(27)17(16)10-18(15)22(25)26/h9-11,13-14,22H,6-8,12H2,1-5H3
InChIKeyBXZJODUCLLHDLZ-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.51
Rot. Bonds6

About ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate

ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate (PubChem CID 142415944) has the molecular formula C24H29F2NO3 and a molecular weight of 417.50 g/mol. Its IUPAC name is ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
PubChem CID142415944
Molecular FormulaC24H29F2NO3
Molecular Weight417.50 g/mol
Exact Mass417.21
IUPAC Nameethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OCC)cn1C(C)(C(C)C)C2
InChIInChI=1S/C24H29F2NO3/c1-6-8-15-9-16-12-24(5,14(3)4)27-13-19(23(29)30-7-2)21(28)11-20(27)17(16)10-18(15)22(25)26/h9-11,13-14,22H,6-8,12H2,1-5H3
InChIKeyBXZJODUCLLHDLZ-UHFFFAOYSA-N
XLogP5.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(Z)-2-aminoethenyl]-3-methyl-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dienoate
CID 88890354
3-Ethenyl-10-ethyl-6-propan-2-yl-9-(3,3,3-trifluoropropyl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 134425482
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 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 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

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate (CID 142415944) is ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate is CCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)OCC)cn1C(C)(C(C)C)C2.
What is the InChIKey of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate?
The InChIKey is BXZJODUCLLHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO3/c1-6-8-15-9-16-12-24(5,14(3)4)27-13-19(23(29)30-7-2)21(28)11-20(27)17(16)10-18(15)22(25)26/h9-11,13-14,22H,6-8,12H2,1-5H3.
What are the key properties of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate?
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142415944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).