3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C23H29N3O5 — CID 17408853

About 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 17408853) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 17408853
• Molecular Formula: C23H29N3O5
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
• SMILES: O=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H29N3O5/c27-20(8-12-26-21(28)23(24-22(26)29)9-1-2-10-23)25-11-3-5-17(25)16-6-7-18-19(15-16)31-14-4-13-30-18/h6-7,15,17H,1-5,8-14H2,(H,24,29)
• InChIKey: SLKXRMFOZVUCQU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 17408853) is 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2.

What is the InChIKey of 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

The InChIKey is SLKXRMFOZVUCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-20(8-12-26-21(28)23(24-22(26)29)9-1-2-10-23)25-11-3-5-17(25)16-6-7-18-19(15-16)31-14-4-13-30-18/h6-7,15,17H,1-5,8-14H2,(H,24,29).

What are the key properties of 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?

3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 427.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 17408853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).