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

C16H17BrN2O4 — CID 1244460

IUPAC6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H17BrN2O4/c17-12-1-2-14-11(9-12)10-13(16(21)23-14)15(20)18-3-4-19-5-7-22-8-6-19/h1-2,9-10H,3-8H2,(H,18,20)
InChIKeyZTUWDDZZOUATJV-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.62
Rot. Bonds4

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

6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (PubChem CID 1244460) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
PubChem CID1244460
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C16H17BrN2O4/c17-12-1-2-14-11(9-12)10-13(16(21)23-14)15(20)18-3-4-19-5-7-22-8-6-19/h1-2,9-10H,3-8H2,(H,18,20)
InChIKeyZTUWDDZZOUATJV-UHFFFAOYSA-N
XLogP1.62
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide (CID 1244460) is 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is O=C(NCCN1CCOCC1)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
The InChIKey is ZTUWDDZZOUATJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-12-1-2-14-11(9-12)10-13(16(21)23-14)15(20)18-3-4-19-5-7-22-8-6-19/h1-2,9-10H,3-8H2,(H,18,20).
What are the key properties of 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide has a molecular weight of 381.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1244460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).