methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate

C23H20ClFN4O4 — CID 146435048

IUPACmethyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN4O4/c1-33-22(32)27-9-8-23(14-27)21(31)28(19-7-4-16(11-26)10-18(19)25)13-20(30)29(23)12-15-2-5-17(24)6-3-15/h2-7,10H,8-9,12-14H2,1H3/t23-/m0/s1
InChIKeyXQJLDJJODLRIKL-QHCPKHFHSA-N
MW470.89 g/mol
LogP2.94
Rot. Bonds3

About methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate

methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate (PubChem CID 146435048) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
PubChem CID146435048
Molecular FormulaC23H20ClFN4O4
Molecular Weight470.89 g/mol
Exact Mass470.12
IUPAC Namemethyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CC[C@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClFN4O4/c1-33-22(32)27-9-8-23(14-27)21(31)28(19-7-4-16(11-26)10-18(19)25)13-20(30)29(23)12-15-2-5-17(24)6-3-15/h2-7,10H,8-9,12-14H2,1H3/t23-/m0/s1
InChIKeyXQJLDJJODLRIKL-QHCPKHFHSA-N
XLogP2.94
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
CID 146465710
6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167702781
8-(4-cyano-2-fluorophenyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167642877
3-fluoro-4-[(5S)-2-formyl-7,10-dioxo-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]benzonitrile
CID 146465175
methyl 2-[8-(4-cyano-2-fluorophenyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-2-yl]benzoate
CID 146492918
4-[2-(azetidine-1-carbonyl)-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile
CID 167634788
(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167563079
4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 146425389
8-(4-cyano-2-fluorophenyl)-N-cyclopropyl-5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 167594064
methyl 7,10-dioxo-9-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carboxylate
CID 146465442
bis(carbon dioxide);4-[6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]-3-fluorobenzonitrile;3-fluoro-4-[2-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonan-8-yl]benzonitrile
CID 161411918
8-(4-cyano-2-fluorophenyl)-N-(3-methylcyclobutyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 167595111

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate (CID 146435048) is methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate is COC(=O)N1CC[C@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate?
The InChIKey is XQJLDJJODLRIKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c1-33-22(32)27-9-8-23(14-27)21(31)28(19-7-4-16(11-26)10-18(19)25)13-20(30)29(23)12-15-2-5-17(24)6-3-15/h2-7,10H,8-9,12-14H2,1H3/t23-/m0/s1.
What are the key properties of methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate?
methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate has a molecular weight of 470.89 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-6-[(4-chlorophenyl)methyl]-9-(4-cyano-2-fluorophenyl)-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 146435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).