[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

C25H30F2N2O3S — CID 174302487

IUPAC[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
SMILESC[S+]([O-])N[C@H]1C2CC(C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C25H30F2N2O3S/c1-25(2,3)32-24(30)29-19-12-17(13-19)23(28-33(4)31)21(29)14-16-8-6-10-20(22(16)27)15-7-5-9-18(26)11-15/h5-11,17,19,21,23,28H,12-14H2,1-4H3/t17?,19?,21-,23-,33?/m0/s1
InChIKeyOXMBGNVDLYSQCH-ROOQGZLXSA-N
MW476.59 g/mol
LogP4.82
Rot. Bonds5

About [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium

[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (PubChem CID 174302487) has the molecular formula C25H30F2N2O3S and a molecular weight of 476.59 g/mol. Its IUPAC name is [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.

Molecular Properties

Compound Name[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
PubChem CID174302487
Molecular FormulaC25H30F2N2O3S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
SMILESC[S+]([O-])N[C@H]1C2CC(C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C25H30F2N2O3S/c1-25(2,3)32-24(30)29-19-12-17(13-19)23(28-33(4)31)21(29)14-16-8-6-10-20(22(16)27)15-7-5-9-18(26)11-15/h5-11,17,19,21,23,28H,12-14H2,1-4H3/t17?,19?,21-,23-,33?/m0/s1
InChIKeyOXMBGNVDLYSQCH-ROOQGZLXSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302141
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171803005
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302907
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium
CID 174302593
tert-butyl 3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-hydroxyimino-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802931
[1-[(3S,4S)-3-[(2-fluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177253393
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 174301843
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?
The IUPAC name of [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium (CID 174302487) is [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium.
What is the SMILES notation for [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?
The canonical SMILES for [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is C[S+]([O-])N[C@H]1C2CC(C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?
The InChIKey is OXMBGNVDLYSQCH-ROOQGZLXSA-N. The full InChI is InChI=1S/C25H30F2N2O3S/c1-25(2,3)32-24(30)29-19-12-17(13-19)23(28-33(4)31)21(29)14-16-8-6-10-20(22(16)27)15-7-5-9-18(26)11-15/h5-11,17,19,21,23,28H,12-14H2,1-4H3/t17?,19?,21-,23-,33?/m0/s1.
What are the key properties of [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium?
[[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium has a molecular weight of 476.59 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S)-3-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium is sourced from PubChem (CID 174302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).