5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione

C23H25N3O6 — CID 108544708

IUPAC5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O6/c1-31-13-4-10-26-21(28)17-7-6-16(15-18(17)22(26)29)20(27)24-8-3-9-25(12-11-24)23(30)19-5-2-14-32-19/h2,5-7,14-15H,3-4,8-13H2,1H3
InChIKeySMQDRDCOQLXONL-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.90
Rot. Bonds6

About 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione

5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione (PubChem CID 108544708) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
PubChem CID108544708
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O6/c1-31-13-4-10-26-21(28)17-7-6-16(15-18(17)22(26)29)20(27)24-8-3-9-25(12-11-24)23(30)19-5-2-14-32-19/h2,5-7,14-15H,3-4,8-13H2,1H3
InChIKeySMQDRDCOQLXONL-UHFFFAOYSA-N
XLogP1.90
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione with MolForge

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Related Compounds

N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108535074
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
2-(3-methoxypropyl)-5-(4-quinoxalin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 108763941
N-[(1R)-1-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9482083
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione (CID 108544708) is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione is COCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
The InChIKey is SMQDRDCOQLXONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-31-13-4-10-26-21(28)17-7-6-16(15-18(17)22(26)29)20(27)24-8-3-9-25(12-11-24)23(30)19-5-2-14-32-19/h2,5-7,14-15H,3-4,8-13H2,1H3.
What are the key properties of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione?
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione has a molecular weight of 439.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione is sourced from PubChem (CID 108544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).