(4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C20H26N2O6 — CID 97192796

About (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97192796) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• PubChem CID: 97192796
• Molecular Formula: C20H26N2O6
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.18
• IUPAC Name: (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• SMILES: COc1cc2c(cc1CN1CCC3(CC1)NC(=O)C[C@@H]3C(=O)O)OCCCO2
• InChI: InChI=1S/C20H26N2O6/c1-26-15-11-17-16(27-7-2-8-28-17)9-13(15)12-22-5-3-20(4-6-22)14(19(24)25)10-18(23)21-20/h9,11,14H,2-8,10,12H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
• InChIKey: TWCOIZQFPQEAJR-CQSZACIVSA-N
• XLogP: 1.41
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The IUPAC name of (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97192796) is (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

What is the SMILES notation for (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The canonical SMILES for (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is COc1cc2c(cc1CN1CCC3(CC1)NC(=O)C[C@@H]3C(=O)O)OCCCO2.

What is the InChIKey of (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

The InChIKey is TWCOIZQFPQEAJR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-26-15-11-17-16(27-7-2-8-28-17)9-13(15)12-22-5-3-20(4-6-22)14(19(24)25)10-18(23)21-20/h9,11,14H,2-8,10,12H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1.

What are the key properties of (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?

(4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97192796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).