(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione

C19H22N2O4 — CID 139591421

IUPAC(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
SMILESCNc1cccc2c1C(=O)[C@@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@@H]1C2
InChIInChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3/t12-,16-/m1/s1
InChIKeyFRHIEXGDYQMFJP-MLGOLLRUSA-N
MW342.40 g/mol
LogP1.83
Rot. Bonds3

About (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione

(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione (PubChem CID 139591421) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione.

Molecular Properties

Compound Name(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
PubChem CID139591421
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione
SMILESCNc1cccc2c1C(=O)[C@@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@@H]1C2
InChIInChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3/t12-,16-/m1/s1
InChIKeyFRHIEXGDYQMFJP-MLGOLLRUSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The IUPAC name of (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione (CID 139591421) is (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione.
What is the SMILES notation for (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The canonical SMILES for (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione is CNc1cccc2c1C(=O)[C@@H]1C(=O)N(C(=O)CC(C)=O)C(C)(C)[C@@H]1C2.
What is the InChIKey of (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
The InChIKey is FRHIEXGDYQMFJP-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-10(22)8-14(23)21-18(25)16-12(19(21,2)3)9-11-6-5-7-13(20-4)15(11)17(16)24/h5-7,12,16,20H,8-9H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione?
(3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione has a molecular weight of 342.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-1,1-dimethyl-5-(methylamino)-2-(3-oxobutanoyl)-9,9a-dihydro-3aH-benzo[f]isoindole-3,4-dione is sourced from PubChem (CID 139591421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).