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

C33H37FN4O — CID 135875808

IUPAC4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1ccccc1-c1cccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
InChIKeyQQZNFBADZFMIHT-UHFFFAOYSA-N
MW524.68 g/mol
LogP7.10
Rot. Bonds5

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

4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135875808) has the molecular formula C33H37FN4O and a molecular weight of 524.68 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135875808
Molecular FormulaC33H37FN4O
Molecular Weight524.68 g/mol
Exact Mass524.30
IUPAC Name4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1ccccc1-c1cccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39)
InChIKeyQQZNFBADZFMIHT-UHFFFAOYSA-N
XLogP7.10
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 57.10
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-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 135875808) is 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one is Cc1ccccc1-c1cccc(CN2CCC3(CC2)/C(=N/C2CCCCC2)NC(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is QQZNFBADZFMIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O/c1-24-9-5-6-16-30(24)26-11-7-10-25(21-26)23-37-19-17-33(18-20-37)31(35-28-13-3-2-4-14-28)36-32(39)38(33)29-15-8-12-27(34)22-29/h5-12,15-16,21-22,28H,2-4,13-14,17-20,23H2,1H3,(H,35,36,39).
What are the key properties of 4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3-fluorophenyl)-8-[[3-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 524.68 g/mol, XLogP of 7.10, 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-(2-methylphenyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135875808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).