4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile

C21H22F3N3O4 — CID 87607796

IUPAC4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)[N+]1([O-])CC2(C)OC(C)(C1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C21H22F3N3O4/c1-11(2)27(30)9-19(3)15-16(20(4,10-27)31-19)18(29)26(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3
InChIKeyCHFQAWPBGWTEOC-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.97
Rot. Bonds2

About 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile

4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 87607796) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID87607796
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)[N+]1([O-])CC2(C)OC(C)(C1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C21H22F3N3O4/c1-11(2)27(30)9-19(3)15-16(20(4,10-27)31-19)18(29)26(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3
InChIKeyCHFQAWPBGWTEOC-UHFFFAOYSA-N
XLogP2.97
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]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-(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
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
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
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
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
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
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,5S,7aS)-5-(difluoromethoxy)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 71020681

Frequently Asked Questions

What is the IUPAC name of 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile (CID 87607796) is 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile is CC(C)[N+]1([O-])CC2(C)OC(C)(C1)C1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CHFQAWPBGWTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-11(2)27(30)9-19(3)15-16(20(4,10-27)31-19)18(29)26(17(15)28)13-6-5-12(8-25)14(7-13)21(22,23)24/h5-7,11,15-16H,9-10H2,1-4H3.
What are the key properties of 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 437.42 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7-dimethyl-9-oxido-3,5-dioxo-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undecan-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87607796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).