6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide

C17H19BrN2O4 — CID 3242704

IUPAC6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H19BrN2O4/c18-13-2-3-15-12(10-13)11-14(17(22)24-15)16(21)19-4-1-5-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2,(H,19,21)
InChIKeyXZNDRYGDLQMIBM-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.01
Rot. Bonds5

About 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide

6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide (PubChem CID 3242704) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
PubChem CID3242704
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H19BrN2O4/c18-13-2-3-15-12(10-13)11-14(17(22)24-15)16(21)19-4-1-5-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2,(H,19,21)
InChIKeyXZNDRYGDLQMIBM-UHFFFAOYSA-N
XLogP2.01
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.01
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-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide (CID 3242704) is 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide is O=C(NCCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
The InChIKey is XZNDRYGDLQMIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-13-2-3-15-12(10-13)11-14(17(22)24-15)16(21)19-4-1-5-20-6-8-23-9-7-20/h2-3,10-11H,1,4-9H2,(H,19,21).
What are the key properties of 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide has a molecular weight of 395.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 3242704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).