4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile

C20H16F3N4O4S+ — CID 87779757

IUPAC4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(S(=O)(=O)CC(F)(F)F)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C20H16F3N4O4S/c21-20(22,23)10-32(30,31)17-9-25-8-16-18(28)26(19(29)27(16,17)11-25)15-6-5-12(7-24)13-3-1-2-4-14(13)15/h1-6,16-17H,8-11H2/q+1
InChIKeyBMEWJMXNMIOXNP-UHFFFAOYSA-N
MW465.43 g/mol
LogP1.95
Rot. Bonds3

About 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile

4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile (PubChem CID 87779757) has the molecular formula C20H16F3N4O4S+ and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
PubChem CID87779757
Molecular FormulaC20H16F3N4O4S+
Molecular Weight465.43 g/mol
Exact Mass465.08
IUPAC Name4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3CN4CC(S(=O)(=O)CC(F)(F)F)[N+]3(C4)C2=O)c2ccccc12
InChIInChI=1S/C20H16F3N4O4S/c21-20(22,23)10-32(30,31)17-9-25-8-16-18(28)26(19(29)27(16,17)11-25)15-6-5-12(7-24)13-3-1-2-4-14(13)15/h1-6,16-17H,8-11H2/q+1
InChIKeyBMEWJMXNMIOXNP-UHFFFAOYSA-N
XLogP1.95
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile with MolForge

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Related Compounds

3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
CID 87613408
4-[9-(1-methylimidazol-4-yl)sulfonyl-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 87778100
9-(1-methylimidazol-4-yl)sulfonyl-3-(4-nitronaphthalen-1-yl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
CID 87779646
3-(4-nitronaphthalen-1-yl)-9-prop-2-enyl-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-2,4-dione
CID 87613193
4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982936
3-(8-cyanoquinolin-5-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982929
4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87983203
4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
CID 67551404
2-chloro-4-[9-[2-(4-chlorophenoxy)acetyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylbenzonitrile
CID 87982770
4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982932
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
[(4-cyanonaphthalen-1-yl)-dimethyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 57044701

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile (CID 87779757) is 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2C(=O)C3CN4CC(S(=O)(=O)CC(F)(F)F)[N+]3(C4)C2=O)c2ccccc12.
What is the InChIKey of 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile?
The InChIKey is BMEWJMXNMIOXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N4O4S/c21-20(22,23)10-32(30,31)17-9-25-8-16-18(28)26(19(29)27(16,17)11-25)15-6-5-12(7-24)13-3-1-2-4-14(13)15/h1-6,16-17H,8-11H2/q+1.
What are the key properties of 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile?
4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile has a molecular weight of 465.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-9-(2,2,2-trifluoroethylsulfonyl)-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 87779757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).