diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate

C25H31FN2O5 — CID 135034691

IUPACdiethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@]2(C=Cc3cc(F)c(N4CCCCC4)nc3C2)C(=O)C1
InChIInChI=1S/C25H31FN2O5/c1-3-32-22(30)25(23(31)33-4-2)11-10-24(20(29)16-25)9-8-17-14-18(26)21(27-19(17)15-24)28-12-6-5-7-13-28/h8-9,14H,3-7,10-13,15-16H2,1-2H3/t24-/m0/s1
InChIKeyORBZVADRVXJEMK-DEOSSOPVSA-N
MW458.53 g/mol
LogP3.63
Rot. Bonds5

About diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate

diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate (PubChem CID 135034691) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate.

Molecular Properties

Compound Namediethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate
PubChem CID135034691
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Namediethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@]2(C=Cc3cc(F)c(N4CCCCC4)nc3C2)C(=O)C1
InChIInChI=1S/C25H31FN2O5/c1-3-32-22(30)25(23(31)33-4-2)11-10-24(20(29)16-25)9-8-17-14-18(26)21(27-19(17)15-24)28-12-6-5-7-13-28/h8-9,14H,3-7,10-13,15-16H2,1-2H3/t24-/m0/s1
InChIKeyORBZVADRVXJEMK-DEOSSOPVSA-N
XLogP3.63
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate?
The IUPAC name of diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate (CID 135034691) is diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate.
What is the SMILES notation for diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate?
The canonical SMILES for diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@]2(C=Cc3cc(F)c(N4CCCCC4)nc3C2)C(=O)C1.
What is the InChIKey of diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate?
The InChIKey is ORBZVADRVXJEMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-3-32-22(30)25(23(31)33-4-2)11-10-24(20(29)16-25)9-8-17-14-18(26)21(27-19(17)15-24)28-12-6-5-7-13-28/h8-9,14H,3-7,10-13,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate?
diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate has a molecular weight of 458.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7S)-3-fluoro-3'-oxo-2-piperidin-1-ylspiro[8H-quinoline-7,4'-cyclohexane]-1',1'-dicarboxylate is sourced from PubChem (CID 135034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).