(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione

C22H22N2O4 — CID 155007600

IUPAC(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
SMILESCc1ccc(COc2cccc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-8-10-15(11-9-14)13-28-19-6-2-4-16-17(19)12-24(22(16)27)18-5-3-7-20(25)23-21(18)26/h2,4,6,8-11,18H,3,5,7,12-13H2,1H3,(H,23,25,26)/t18-/m0/s1
InChIKeyPNVKQLPROJUONJ-SFHVURJKSA-N
MW378.43 g/mol
LogP2.73
Rot. Bonds4

About (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione

(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione (PubChem CID 155007600) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione.

Molecular Properties

Compound Name(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
PubChem CID155007600
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
SMILESCc1ccc(COc2cccc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C22H22N2O4/c1-14-8-10-15(11-9-14)13-28-19-6-2-4-16-17(19)12-24(22(16)27)18-5-3-7-20(25)23-21(18)26/h2,4,6,8-11,18H,3,5,7,12-13H2,1H3,(H,23,25,26)/t18-/m0/s1
InChIKeyPNVKQLPROJUONJ-SFHVURJKSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione with MolForge

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Related Compounds

3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
3-[7-[[4-(3-methyl-1-piperidin-1-ylbutyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 123460502
3-[7-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582863
3-[7-[[4-[(2,2,3,5,6,6-hexadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582970
3-[7-[[4-[5-(methylamino)hexyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 144735309
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 129236698
3-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353405

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione?
The IUPAC name of (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione (CID 155007600) is (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione.
What is the SMILES notation for (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione?
The canonical SMILES for (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione is Cc1ccc(COc2cccc3c2CN([C@H]2CCCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione?
The InChIKey is PNVKQLPROJUONJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-8-10-15(11-9-14)13-28-19-6-2-4-16-17(19)12-24(22(16)27)18-5-3-7-20(25)23-21(18)26/h2,4,6,8-11,18H,3,5,7,12-13H2,1H3,(H,23,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione?
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione has a molecular weight of 378.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione is sourced from PubChem (CID 155007600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).