6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one

C16H15Br2NO4 — CID 41316970

IUPAC6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)C[C@@H](C)O1
InChIInChI=1S/C16H15Br2NO4/c1-8-6-19(7-9(2)22-8)15(20)12-4-10-3-11(17)5-13(18)14(10)23-16(12)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyBLIHUZYNQFKCSS-RKDXNWHRSA-N
MW445.11 g/mol
LogP3.57
Rot. Bonds1

About 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one

6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one (PubChem CID 41316970) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one
PubChem CID41316970
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Name6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)C[C@@H](C)O1
InChIInChI=1S/C16H15Br2NO4/c1-8-6-19(7-9(2)22-8)15(20)12-4-10-3-11(17)5-13(18)14(10)23-16(12)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyBLIHUZYNQFKCSS-RKDXNWHRSA-N
XLogP3.57
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one (CID 41316970) is 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one is C[C@@H]1CN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)C[C@@H](C)O1.
What is the InChIKey of 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one?
The InChIKey is BLIHUZYNQFKCSS-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-8-6-19(7-9(2)22-8)15(20)12-4-10-3-11(17)5-13(18)14(10)23-16(12)21/h3-5,8-9H,6-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one?
6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one has a molecular weight of 445.11 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]chromen-2-one is sourced from PubChem (CID 41316970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).