4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione

C15H17N3O4 — CID 145194146

IUPAC4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione
SMILESCOC1CCC[C@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)N1
InChIInChI=1S/C15H17N3O4/c1-22-11-7-3-6-10(13(19)17-11)18-14(20)8-4-2-5-9(16)12(8)15(18)21/h2,4-5,10-11H,3,6-7,16H2,1H3,(H,17,19)/t10-,11?/m0/s1
InChIKeyKMBAUCFXXRXQBK-VUWPPUDQSA-N
MW303.32 g/mol
LogP0.51
Rot. Bonds2

About 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione

4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione (PubChem CID 145194146) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione
PubChem CID145194146
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione
SMILESCOC1CCC[C@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)N1
InChIInChI=1S/C15H17N3O4/c1-22-11-7-3-6-10(13(19)17-11)18-14(20)8-4-2-5-9(16)12(8)15(18)21/h2,4-5,10-11H,3,6-7,16H2,1H3,(H,17,19)/t10-,11?/m0/s1
InChIKeyKMBAUCFXXRXQBK-VUWPPUDQSA-N
XLogP0.51
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4,7-diamino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4,7-dichloro-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159696058
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821
4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
4-amino-2-(4-methylcyclohexyl)isoindole-1,3-dione
CID 43209492
4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
CID 115466124
4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione (CID 145194146) is 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione is COC1CCC[C@H](N2C(=O)c3cccc(N)c3C2=O)C(=O)N1.
What is the InChIKey of 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione?
The InChIKey is KMBAUCFXXRXQBK-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-22-11-7-3-6-10(13(19)17-11)18-14(20)8-4-2-5-9(16)12(8)15(18)21/h2,4-5,10-11H,3,6-7,16H2,1H3,(H,17,19)/t10-,11?/m0/s1.
What are the key properties of 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione?
4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione has a molecular weight of 303.32 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 145194146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).