4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H31FN4O3 — CID 137298983

IUPAC4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN(C(=O)c2ccccc2F)CC3)c1
InChIInChI=1S/C27H31FN4O3/c1-35-21-11-7-10-20(18-21)32-26(34)30-25(29-19-8-3-2-4-9-19)27(32)14-16-31(17-15-27)24(33)22-12-5-6-13-23(22)28/h5-7,10-13,18-19H,2-4,8-9,14-17H2,1H3,(H,29,30,34)
InChIKeyOEOGTMIYRZNIKV-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.77
Rot. Bonds4

About 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 137298983) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID137298983
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN(C(=O)c2ccccc2F)CC3)c1
InChIInChI=1S/C27H31FN4O3/c1-35-21-11-7-10-20(18-21)32-26(34)30-25(29-19-8-3-2-4-9-19)27(32)14-16-31(17-15-27)24(33)22-12-5-6-13-23(22)28/h5-7,10-13,18-19H,2-4,8-9,14-17H2,1H3,(H,29,30,34)
InChIKeyOEOGTMIYRZNIKV-UHFFFAOYSA-N
XLogP4.77
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.77
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-8-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298934
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298972
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
4-cyclohexylimino-1-(3,5-difluorophenyl)-9-(4-methoxybenzoyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298886
CID 137298845
CID 137298845
[4-(2-fluorobenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 776701
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298994
(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
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
1-(2-fluorobenzoyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 17019052
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 137298983) is 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(N2C(=O)N/C(=N\C3CCCCC3)C23CCN(C(=O)c2ccccc2F)CC3)c1.
What is the InChIKey of 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is OEOGTMIYRZNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-35-21-11-7-10-20(18-21)32-26(34)30-25(29-19-8-3-2-4-9-19)27(32)14-16-31(17-15-27)24(33)22-12-5-6-13-23(22)28/h5-7,10-13,18-19H,2-4,8-9,14-17H2,1H3,(H,29,30,34).
What are the key properties of 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 478.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-8-(2-fluorobenzoyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).