methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate

C16H21Br2N3O6 — CID 163130992

About methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate

methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate (PubChem CID 163130992) has the molecular formula C16H21Br2N3O6 and a molecular weight of 511.17 g/mol. Its IUPAC name is methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate
• PubChem CID: 163130992
• Molecular Formula: C16H21Br2N3O6
• Molecular Weight: 511.17 g/mol
• Exact Mass: 508.98
• IUPAC Name: methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate
• SMILES: COC(=O)NCCCCNC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1
• InChI: InChI=1S/C16H21Br2N3O6/c1-25-12-9(17)7-16(13(22)11(12)18)8-10(21-27-16)14(23)19-5-3-4-6-20-15(24)26-2/h7,13,22H,3-6,8H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: GDKYFVYJOABXKN-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.17
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate?

The IUPAC name of methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate (CID 163130992) is methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate.

What is the SMILES notation for methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate?

The canonical SMILES for methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate is COC(=O)NCCCCNC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1.

What is the InChIKey of methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate?

The InChIKey is GDKYFVYJOABXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3O6/c1-25-12-9(17)7-16(13(22)11(12)18)8-10(21-27-16)14(23)19-5-3-4-6-20-15(24)26-2/h7,13,22H,3-6,8H2,1-2H3,(H,19,23)(H,20,24).

What are the key properties of methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate?

methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate has a molecular weight of 511.17 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 163130992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).