methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate

C17H16F3NO4 — CID 25227658

IUPACmethyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2ccc(C(F)(F)F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H16F3NO4/c1-16(15(24)25-3)11-5-4-9(17(18,19)20)6-8(11)7-10-12(16)14(23)21(2)13(10)22/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1
InChIKeyADJYRFAHEXYTMH-RSAASHCRSA-N
MW355.31 g/mol
LogP1.92
Rot. Bonds1

About methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate

methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate (PubChem CID 25227658) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
PubChem CID25227658
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namemethyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
SMILESCOC(=O)[C@]1(C)c2ccc(C(F)(F)F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H16F3NO4/c1-16(15(24)25-3)11-5-4-9(17(18,19)20)6-8(11)7-10-12(16)14(23)21(2)13(10)22/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1
InChIKeyADJYRFAHEXYTMH-RSAASHCRSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate with MolForge

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Related Compounds

diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 162400619
17-Ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (non-preferred name)
CID 2873095
methyl 2-methyl-1,3-dioxo-4-propyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f] isoindole-4-carboxylate
CID 25227904
methyl (3aR,9S,9aR)-6-fluoro-2,9-dimethyl-1,3-dioxo-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate
CID 25227769
17-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102010035
(19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841667
[(14Z,16Z)-11-benzyl-9-methyl-18-methylidene-10,12-dioxo-11-azatetracyclo[6.5.5.02,7.09,13]octadeca-2,4,6,14,16-pentaen-1-yl]methyl acetate
CID 169619729
(15S,19S)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 747837
(15R,19S)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 747838
(15S,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 747840
(15R,19R)-17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 747841
17-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 3259611

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The IUPAC name of methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate (CID 25227658) is methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate.
What is the SMILES notation for methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The canonical SMILES for methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate is COC(=O)[C@]1(C)c2ccc(C(F)(F)F)cc2C[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
The InChIKey is ADJYRFAHEXYTMH-RSAASHCRSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-16(15(24)25-3)11-5-4-9(17(18,19)20)6-8(11)7-10-12(16)14(23)21(2)13(10)22/h4-6,10,12H,7H2,1-3H3/t10-,12+,16-/m1/s1.
What are the key properties of methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate?
methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9S,9aR)-2,9-dimethyl-1,3-dioxo-6-(trifluoromethyl)-4,9a-dihydro-3aH-benzo[f]isoindole-9-carboxylate is sourced from PubChem (CID 25227658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).