2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one

C25H31FN4O2 — CID 137407672

IUPAC2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(Cc3ccc(N4CCOCC4)cc3)C(=O)N2)C1
InChIInChI=1S/C25H31FN4O2/c1-28(2)25(20-4-3-5-21(26)14-20)16-24(17-25)18-30(23(31)27-24)15-19-6-8-22(9-7-19)29-10-12-32-13-11-29/h3-9,14H,10-13,15-18H2,1-2H3,(H,27,31)
InChIKeySCPXAWMALPNKLL-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.18
Rot. Bonds5

About 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one

2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407672) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407672
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(Cc3ccc(N4CCOCC4)cc3)C(=O)N2)C1
InChIInChI=1S/C25H31FN4O2/c1-28(2)25(20-4-3-5-21(26)14-20)16-24(17-25)18-30(23(31)27-24)15-19-6-8-22(9-7-19)29-10-12-32-13-11-29/h3-9,14H,10-13,15-18H2,1-2H3,(H,27,31)
InChIKeySCPXAWMALPNKLL-UHFFFAOYSA-N
XLogP3.18
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one (CID 137407672) is 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2cccc(F)c2)CC2(CN(Cc3ccc(N4CCOCC4)cc3)C(=O)N2)C1.
What is the InChIKey of 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is SCPXAWMALPNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-28(2)25(20-4-3-5-21(26)14-20)16-24(17-25)18-30(23(31)27-24)15-19-6-8-22(9-7-19)29-10-12-32-13-11-29/h3-9,14H,10-13,15-18H2,1-2H3,(H,27,31).
What are the key properties of 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one?
2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 438.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(3-fluorophenyl)-7-[(4-morpholin-4-ylphenyl)methyl]-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).