4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

C26H30F2N4O2 — CID 137298994

IUPAC4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCOc1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C26H30F2N4O2/c1-34-23-9-7-18(8-10-23)16-31-12-11-26(17-31)24(29-21-5-3-2-4-6-21)30-25(33)32(26)22-14-19(27)13-20(28)15-22/h7-10,13-15,21H,2-6,11-12,16-17H2,1H3,(H,29,30,33)
InChIKeyYXSPOTYDZZDHMQ-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.88
Rot. Bonds5

About 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one

4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298994) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298994
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESCOc1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C26H30F2N4O2/c1-34-23-9-7-18(8-10-23)16-31-12-11-26(17-31)24(29-21-5-3-2-4-6-21)30-25(33)32(26)22-14-19(27)13-20(28)15-22/h7-10,13-15,21H,2-6,11-12,16-17H2,1H3,(H,29,30,33)
InChIKeyYXSPOTYDZZDHMQ-UHFFFAOYSA-N
XLogP4.88
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentylimino-1-(3,5-difluorophenyl)-9-[(4-fluorophenyl)methyl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298924
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298886
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298802
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171924651
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
CID 154553167
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
2-bromo-6-propan-2-yloxypyridine;4-cyclohexylimino-1-(3-fluorophenyl)-8-[(6-propan-2-yloxy-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;2,6-dibromopyridine;6-propan-2-yloxypyridine-2-carbaldehyde
CID 158799742
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298994) is 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is COc1ccc(CN2CCC3(C2)/C(=N/C2CCCCC2)NC(=O)N3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is YXSPOTYDZZDHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-34-23-9-7-18(8-10-23)16-31-12-11-26(17-31)24(29-21-5-3-2-4-6-21)30-25(33)32(26)22-14-19(27)13-20(28)15-22/h7-10,13-15,21H,2-6,11-12,16-17H2,1H3,(H,29,30,33).
What are the key properties of 4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.88, 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)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).