4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C32H35FN4O — CID 135875807

IUPAC4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C32H35FN4O/c33-27-13-8-16-29(22-27)37-31(38)35-30(34-28-14-5-2-6-15-28)32(37)17-19-36(20-18-32)23-24-9-7-12-26(21-24)25-10-3-1-4-11-25/h1,3-4,7-13,16,21-22,28H,2,5-6,14-15,17-20,23H2,(H,34,35,38)
InChIKeyJPHRZSOAJYCXBN-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.79
Rot. Bonds5

About 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135875807) has the molecular formula C32H35FN4O and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135875807
Molecular FormulaC32H35FN4O
Molecular Weight510.66 g/mol
Exact Mass510.28
IUPAC Name4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C32H35FN4O/c33-27-13-8-16-29(22-27)37-31(38)35-30(34-28-14-5-2-6-15-28)32(37)17-19-36(20-18-32)23-24-9-7-12-26(21-24)25-10-3-1-4-11-25/h1,3-4,7-13,16,21-22,28H,2,5-6,14-15,17-20,23H2,(H,34,35,38)
InChIKeyJPHRZSOAJYCXBN-UHFFFAOYSA-N
XLogP6.79
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 135875807) is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3cccc(-c4ccccc4)c3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is JPHRZSOAJYCXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O/c33-27-13-8-16-29(22-27)37-31(38)35-30(34-28-14-5-2-6-15-28)32(37)17-19-36(20-18-32)23-24-9-7-12-26(21-24)25-10-3-1-4-11-25/h1,3-4,7-13,16,21-22,28H,2,5-6,14-15,17-20,23H2,(H,34,35,38).
What are the key properties of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 510.66 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-phenylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135875807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).