4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

C19H18F3N3O3 — CID 156861367

IUPAC4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@H](N)[C@](C)(C[C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)O2
InChIInChI=1S/C19H18F3N3O3/c1-17-6-11-14(18(2,28-17)7-13(17)24)16(27)25(15(11)26)10-4-3-9(8-23)12(5-10)19(20,21)22/h3-5,11,13-14H,6-7,24H2,1-2H3/t11-,13+,14+,17+,18+/m1/s1
InChIKeyIVLOHLABESGWMT-MQTICVDDSA-N
MW393.37 g/mol
LogP2.35
Rot. Bonds1

About 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 156861367) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID156861367
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12C[C@H](N)[C@](C)(C[C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)O2
InChIInChI=1S/C19H18F3N3O3/c1-17-6-11-14(18(2,28-17)7-13(17)24)16(27)25(15(11)26)10-4-3-9(8-23)12(5-10)19(20,21)22/h3-5,11,13-14H,6-7,24H2,1-2H3/t11-,13+,14+,17+,18+/m1/s1
InChIKeyIVLOHLABESGWMT-MQTICVDDSA-N
XLogP2.35
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 142266925
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
4-(4,7-dimethyl-1-methylidene-3-oxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 142266849
4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174
[(3aS,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] sulfamate
CID 162578967
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 156861367) is 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12C[C@H](N)[C@](C)(C[C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)O2.
What is the InChIKey of 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IVLOHLABESGWMT-MQTICVDDSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-17-6-11-14(18(2,28-17)7-13(17)24)16(27)25(15(11)26)10-4-3-9(8-23)12(5-10)19(20,21)22/h3-5,11,13-14H,6-7,24H2,1-2H3/t11-,13+,14+,17+,18+/m1/s1.
What are the key properties of 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 393.37 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156861367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).