(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile

C22H15F3N3O2+ — CID 2005083

IUPAC(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
SMILESN#C[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)13-5-3-6-14(10-13)28-20(29)17-16(11-26)27-9-8-12-4-1-2-7-15(12)19(27)18(17)21(28)30/h1-10,16-19H/p+1/t16-,17-,18-,19+/m0/s1
InChIKeyAKTWYVVKDWVAPK-CADBVGFASA-O
MW410.38 g/mol
LogP2.33
Rot. Bonds1

About (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile

(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile (PubChem CID 2005083) has the molecular formula C22H15F3N3O2+ and a molecular weight of 410.38 g/mol. Its IUPAC name is (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
PubChem CID2005083
Molecular FormulaC22H15F3N3O2+
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
SMILESN#C[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C22H14F3N3O2/c23-22(24,25)13-5-3-6-14(10-13)28-20(29)17-16(11-26)27-9-8-12-4-1-2-7-15(12)19(27)18(17)21(28)30/h1-10,16-19H/p+1/t16-,17-,18-,19+/m0/s1
InChIKeyAKTWYVVKDWVAPK-CADBVGFASA-O
XLogP2.33
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile with MolForge

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Related Compounds

(1R,11R,12S,16R)-14-(4-methoxyphenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 2027112
(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile
CID 2005084
(1S,11S,12R,16S)-11-acetyl-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6358003
(1R,11R,12R,16S)-14-(3-chlorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 2014480
(1R,11R,12S,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40923118
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1S,11S,12R,16S)-14-(3-chloro-4-fluorophenyl)-13,15-dioxo-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 7008385
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?
The IUPAC name of (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile (CID 2005083) is (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile.
What is the SMILES notation for (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?
The canonical SMILES for (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile is N#C[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]21.
What is the InChIKey of (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?
The InChIKey is AKTWYVVKDWVAPK-CADBVGFASA-O. The full InChI is InChI=1S/C22H14F3N3O2/c23-22(24,25)13-5-3-6-14(10-13)28-20(29)17-16(11-26)27-9-8-12-4-1-2-7-15(12)19(27)18(17)21(28)30/h1-10,16-19H/p+1/t16-,17-,18-,19+/m0/s1.
What are the key properties of (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile?
(1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile has a molecular weight of 410.38 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R,16S)-13,15-dioxo-14-[3-(trifluoromethyl)phenyl]-14-aza-10-azoniatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonitrile is sourced from PubChem (CID 2005083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).