ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate

C25H25ClFNO5 — CID 58626760

IUPACethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H25ClFNO5/c1-5-32-24(31)18-12-17(13-21(29)33-25(2,3)4)20-10-9-15(14-28(20)23(18)30)11-16-7-6-8-19(26)22(16)27/h6-10,12,14H,5,11,13H2,1-4H3
InChIKeyINDCHTRALVFIKG-UHFFFAOYSA-N
MW473.93 g/mol
LogP4.74
Rot. Bonds6

About ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate

ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate (PubChem CID 58626760) has the molecular formula C25H25ClFNO5 and a molecular weight of 473.93 g/mol. Its IUPAC name is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate
PubChem CID58626760
Molecular FormulaC25H25ClFNO5
Molecular Weight473.93 g/mol
Exact Mass473.14
IUPAC Nameethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(CC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O
InChIInChI=1S/C25H25ClFNO5/c1-5-32-24(31)18-12-17(13-21(29)33-25(2,3)4)20-10-9-15(14-28(20)23(18)30)11-16-7-6-8-19(26)22(16)27/h6-10,12,14H,5,11,13H2,1-4H3
InChIKeyINDCHTRALVFIKG-UHFFFAOYSA-N
XLogP4.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate (CID 58626760) is ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(CC(=O)OC(C)(C)C)c2ccc(Cc3cccc(Cl)c3F)cn2c1=O.
What is the InChIKey of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate?
The InChIKey is INDCHTRALVFIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO5/c1-5-32-24(31)18-12-17(13-21(29)33-25(2,3)4)20-10-9-15(14-28(20)23(18)30)11-16-7-6-8-19(26)22(16)27/h6-10,12,14H,5,11,13H2,1-4H3.
What are the key properties of ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate?
ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 473.93 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).