ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

C20H18FNO5 — CID 142415718

IUPACethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1cc(C=O)c(O)cc1CC21CCC1
InChIInChI=1S/C20H18FNO5/c1-2-27-19(26)14-9-22-17(16(21)18(14)25)13-6-12(10-23)15(24)7-11(13)8-20(22)4-3-5-20/h6-7,9-10,24H,2-5,8H2,1H3
InChIKeyIZDSCQGBXBDDTM-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.78
Rot. Bonds3

About ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 142415718) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID142415718
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Nameethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1cc(C=O)c(O)cc1CC21CCC1
InChIInChI=1S/C20H18FNO5/c1-2-27-19(26)14-9-22-17(16(21)18(14)25)13-6-12(10-23)15(24)7-11(13)8-20(22)4-3-5-20/h6-7,9-10,24H,2-5,8H2,1H3
InChIKeyIZDSCQGBXBDDTM-UHFFFAOYSA-N
XLogP2.78
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

ethyl 9-(cyclopropylmethoxy)-1-fluoro-10-formyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415692
ethyl 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314034
ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415795
ethyl 9-(cyclopropylmethoxy)-2-oxo-10-(trifluoromethyl)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415757
ethyl 2-oxo-10-pyrrolidin-1-yl-9-(trifluoromethylsulfonyloxy)spiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135314323
ethyl 10-methyl-9-(oxetan-3-ylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313602
3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid
CID 138534425
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 9-(cyclopropylmethoxy)-10-(3-hydroxypropyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313671
ethyl 6,7-difluoro-8-nitro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-2,1'-cyclobutane]-11-carboxylate
CID 58134645
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 9-(butoxymethyl)-10-methoxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415878

Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 142415718) is ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is CCOC(=O)c1cn2c(c(F)c1=O)-c1cc(C=O)c(O)cc1CC21CCC1.
What is the InChIKey of ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is IZDSCQGBXBDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-2-27-19(26)14-9-22-17(16(21)18(14)25)13-6-12(10-23)15(24)7-11(13)8-20(22)4-3-5-20/h6-7,9-10,24H,2-5,8H2,1H3.
What are the key properties of ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 371.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 142415718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).