4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one

C27H32F2N4O2 — CID 137298798

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H32F2N4O2/c1-35-24-10-8-19(9-11-24)17-32-13-5-12-27(18-32)25(30-22-6-3-2-4-7-22)31-26(34)33(27)23-15-20(28)14-21(29)16-23/h8-11,14-16,22H,2-7,12-13,17-18H2,1H3,(H,30,31,34)
InChIKeyJAUPDJNTGOAYEW-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.27
Rot. Bonds5

About 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298798) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298798
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C27H32F2N4O2/c1-35-24-10-8-19(9-11-24)17-32-13-5-12-27(18-32)25(30-22-6-3-2-4-7-22)31-26(34)33(27)23-15-20(28)14-21(29)16-23/h8-11,14-16,22H,2-7,12-13,17-18H2,1H3,(H,30,31,34)
InChIKeyJAUPDJNTGOAYEW-UHFFFAOYSA-N
XLogP5.27
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298798) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is COc1ccc(CN2CCCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is JAUPDJNTGOAYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-35-24-10-8-19(9-11-24)17-32-13-5-12-27(18-32)25(30-22-6-3-2-4-7-22)31-26(34)33(27)23-15-20(28)14-21(29)16-23/h8-11,14-16,22H,2-7,12-13,17-18H2,1H3,(H,30,31,34).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 482.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-(3,5-difluorophenyl)-9-[(4-methoxyphenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).