3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione

C20H17NO2 — CID 86055746

IUPAC3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione
SMILESCC1(C)N=C(c2ccccc2)C2C(=O)c3ccccc3C(=O)C21
InChIInChI=1S/C20H17NO2/c1-20(2)16-15(17(21-20)12-8-4-3-5-9-12)18(22)13-10-6-7-11-14(13)19(16)23/h3-11,15-16H,1-2H3
InChIKeyYMQPWHJWNQJSDG-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.58
Rot. Bonds1

About 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione

3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione (PubChem CID 86055746) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione
PubChem CID86055746
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione
SMILESCC1(C)N=C(c2ccccc2)C2C(=O)c3ccccc3C(=O)C21
InChIInChI=1S/C20H17NO2/c1-20(2)16-15(17(21-20)12-8-4-3-5-9-12)18(22)13-10-6-7-11-14(13)19(16)23/h3-11,15-16H,1-2H3
InChIKeyYMQPWHJWNQJSDG-UHFFFAOYSA-N
XLogP3.58
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
3,3-dimethyl-3aH-benzo[g]indole-2,4,5-trione
CID 44483339
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
(3-Methyl-3-phenylisoindol-1-yl)-phenylmethanone
CID 10335626
1-Methyl-1,3-diphenylisoquinolin-4-one
CID 14570445
3-Methyl-1,1-diphenylisoquinolin-4-one
CID 14570452
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 90779371
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione?
The IUPAC name of 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione (CID 86055746) is 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione.
What is the SMILES notation for 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione?
The canonical SMILES for 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione is CC1(C)N=C(c2ccccc2)C2C(=O)c3ccccc3C(=O)C21.
What is the InChIKey of 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione?
The InChIKey is YMQPWHJWNQJSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-20(2)16-15(17(21-20)12-8-4-3-5-9-12)18(22)13-10-6-7-11-14(13)19(16)23/h3-11,15-16H,1-2H3.
What are the key properties of 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione?
3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione has a molecular weight of 303.36 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenyl-3a,9a-dihydrobenzo[f]isoindole-4,9-dione is sourced from PubChem (CID 86055746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).