6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide

C17H18Br2N2O4 — CID 90643508

IUPAC6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C17H18Br2N2O4/c18-12-8-11-9-13(17(23)25-15(11)14(19)10-12)16(22)20-2-1-3-21-4-6-24-7-5-21/h8-10H,1-7H2,(H,20,22)
InChIKeyJTUWLJUHILAUBB-UHFFFAOYSA-N
MW474.15 g/mol
LogP2.77
Rot. Bonds5

About 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide (PubChem CID 90643508) has the molecular formula C17H18Br2N2O4 and a molecular weight of 474.15 g/mol. Its IUPAC name is 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
PubChem CID90643508
Molecular FormulaC17H18Br2N2O4
Molecular Weight474.15 g/mol
Exact Mass471.96
IUPAC Name6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C17H18Br2N2O4/c18-12-8-11-9-13(17(23)25-15(11)14(19)10-12)16(22)20-2-1-3-21-4-6-24-7-5-21/h8-10H,1-7H2,(H,20,22)
InChIKeyJTUWLJUHILAUBB-UHFFFAOYSA-N
XLogP2.77
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide (CID 90643508) is 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide is O=C(NCCCN1CCOCC1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The InChIKey is JTUWLJUHILAUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O4/c18-12-8-11-9-13(17(23)25-15(11)14(19)10-12)16(22)20-2-1-3-21-4-6-24-7-5-21/h8-10H,1-7H2,(H,20,22).
What are the key properties of 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide has a molecular weight of 474.15 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).