(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane

C17H20BrNO3 — CID 160727901

IUPAC(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.Cc1cc(N2C(=O)C3[C@H](C2=O)C2CCC3(C)O2)ccc1Br
InChIInChI=1S/C16H16BrNO3.CH4/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20;/h3-4,7,11-13H,5-6H2,1-2H3;1H4/t11?,12-,13?,16?;/m1./s1
InChIKeyRTYIVWVLNVNAJL-HQRJOPSPSA-N
MW366.26 g/mol
LogP3.45
Rot. Bonds1

About (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane

(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane (PubChem CID 160727901) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane.

Molecular Properties

Compound Name(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
PubChem CID160727901
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
SMILESC.Cc1cc(N2C(=O)C3[C@H](C2=O)C2CCC3(C)O2)ccc1Br
InChIInChI=1S/C16H16BrNO3.CH4/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20;/h3-4,7,11-13H,5-6H2,1-2H3;1H4/t11?,12-,13?,16?;/m1./s1
InChIKeyRTYIVWVLNVNAJL-HQRJOPSPSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7aS)-7-methyl-2-naphthalen-2-yl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 173091980
(3aR,4S,7R,7aS)-2-[3-chloro-4-(1,3-thiazol-2-yl)phenyl]-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 68544081
(7aS)-2-(4-bromo-3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;methane
CID 159660048
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124811048
(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 69106066
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303
3-(4-bromo-3-methylphenyl)-1,3-oxazolidin-2-one
CID 66817851
1-(4-bromo-3-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 55139506
(1S,2S,6R,7S)-4-(4-bromo-3-methylphenyl)-8-thia-4-azatricyclo[5.2.2.02,6]undecane-3,5,11-trione
CID 11682361
10-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142660493
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane?
The IUPAC name of (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane (CID 160727901) is (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane.
What is the SMILES notation for (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane?
The canonical SMILES for (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane is C.Cc1cc(N2C(=O)C3[C@H](C2=O)C2CCC3(C)O2)ccc1Br.
What is the InChIKey of (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane?
The InChIKey is RTYIVWVLNVNAJL-HQRJOPSPSA-N. The full InChI is InChI=1S/C16H16BrNO3.CH4/c1-8-7-9(3-4-10(8)17)18-14(19)12-11-5-6-16(2,21-11)13(12)15(18)20;/h3-4,7,11-13H,5-6H2,1-2H3;1H4/t11?,12-,13?,16?;/m1./s1.
What are the key properties of (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane?
(3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane has a molecular weight of 366.26 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(4-bromo-3-methylphenyl)-7-methyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione;methane is sourced from PubChem (CID 160727901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).