1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one

C30H35FN3O4S+ — CID 59590228

IUPAC1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(C[NH+]2CCC3(CC2)CNC(=O)N3c2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C30H34FN3O4S/c1-21(2)38-25-6-4-5-22(17-25)19-33-15-13-30(14-16-33)20-32-29(35)34(30)28-18-24(31)9-12-27(28)23-7-10-26(11-8-23)39(3,36)37/h4-12,17-18,21H,13-16,19-20H2,1-3H3,(H,32,35)/p+1
InChIKeyJILAPJSWBMEVKJ-UHFFFAOYSA-O
MW552.69 g/mol
LogP3.83
Rot. Bonds7

About 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one

1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 59590228) has the molecular formula C30H35FN3O4S+ and a molecular weight of 552.69 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one
PubChem CID59590228
Molecular FormulaC30H35FN3O4S+
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC Name1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one
SMILESCC(C)Oc1cccc(C[NH+]2CCC3(CC2)CNC(=O)N3c2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C30H34FN3O4S/c1-21(2)38-25-6-4-5-22(17-25)19-33-15-13-30(14-16-33)20-32-29(35)34(30)28-18-24(31)9-12-27(28)23-7-10-26(11-8-23)39(3,36)37/h4-12,17-18,21H,13-16,19-20H2,1-3H3,(H,32,35)/p+1
InChIKeyJILAPJSWBMEVKJ-UHFFFAOYSA-O
XLogP3.83
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 68658951
4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate
CID 87533201
8-benzyl-4-(2,4-difluorophenyl)imino-1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90722659
4-[2-[2,4-dioxo-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-1-yl]-4-fluorophenyl]-N,N,2-trimethylbenzamide;2,2,2-trifluoroacetic acid
CID 171932757
3-[1-(3-chlorophenoxy)-2,2,2-trifluoroethyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 10816219
1-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluorophenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 143640116
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-4-pyrrolidin-1-yl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 24956638
1-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanone
CID 119400816
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CID 70327411
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one (CID 59590228) is 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one is CC(C)Oc1cccc(C[NH+]2CCC3(CC2)CNC(=O)N3c2cc(F)ccc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is JILAPJSWBMEVKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34FN3O4S/c1-21(2)38-25-6-4-5-22(17-25)19-33-15-13-30(14-16-33)20-32-29(35)34(30)28-18-24(31)9-12-27(28)23-7-10-26(11-8-23)39(3,36)37/h4-12,17-18,21H,13-16,19-20H2,1-3H3,(H,32,35)/p+1.
What are the key properties of 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one?
1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 552.69 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(4-methylsulfonylphenyl)phenyl]-8-[(3-propan-2-yloxyphenyl)methyl]-1,3-diaza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 59590228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).