(5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C18H21BrN2O4 — CID 9267766

About (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 9267766) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 9267766
• Molecular Formula: C18H21BrN2O4
• Molecular Weight: 409.28 g/mol
• Exact Mass: 408.07
• IUPAC Name: (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: C[C@H]1CCCC[C@@]12NC(=O)N(Cc1cc3c(cc1Br)OCCO3)C2=O
• InChI: InChI=1S/C18H21BrN2O4/c1-11-4-2-3-5-18(11)16(22)21(17(23)20-18)10-12-8-14-15(9-13(12)19)25-7-6-24-14/h8-9,11H,2-7,10H2,1H3,(H,20,23)/t11-,18+/m0/s1
• InChIKey: BSZRBOZVBCXCIU-BBATYDOGSA-N
• XLogP: 3.22
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.28
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 9267766) is (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@@]12NC(=O)N(Cc1cc3c(cc1Br)OCCO3)C2=O.

What is the InChIKey of (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is BSZRBOZVBCXCIU-BBATYDOGSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-11-4-2-3-5-18(11)16(22)21(17(23)20-18)10-12-8-14-15(9-13(12)19)25-7-6-24-14/h8-9,11H,2-7,10H2,1H3,(H,20,23)/t11-,18+/m0/s1.

What are the key properties of (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

(5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 409.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9267766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).