6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide

C23H26Br2N2O4 — CID 10257080

IUPAC6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)cc(Br)c2oc1=O)C1CCCCC1
InChIInChI=1S/C23H26Br2N2O4/c24-15-11-14-12-18(22(29)31-20(14)19(25)13-15)21(28)27(17-9-5-2-6-10-17)23(30)26-16-7-3-1-4-8-16/h11-13,16-17H,1-10H2,(H,26,30)
InChIKeyFHMMHZVLOMSMAQ-UHFFFAOYSA-N
MW554.28 g/mol
LogP6.14
Rot. Bonds3

About 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide (PubChem CID 10257080) has the molecular formula C23H26Br2N2O4 and a molecular weight of 554.28 g/mol. Its IUPAC name is 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
PubChem CID10257080
Molecular FormulaC23H26Br2N2O4
Molecular Weight554.28 g/mol
Exact Mass552.03
IUPAC Name6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)cc(Br)c2oc1=O)C1CCCCC1
InChIInChI=1S/C23H26Br2N2O4/c24-15-11-14-12-18(22(29)31-20(14)19(25)13-15)21(28)27(17-9-5-2-6-10-17)23(30)26-16-7-3-1-4-8-16/h11-13,16-17H,1-10H2,(H,26,30)
InChIKeyFHMMHZVLOMSMAQ-UHFFFAOYSA-N
XLogP6.14
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-N-(2-methoxyethyl)-2-oxochromene-3-carboxamide
CID 2460945
N-(1-benzylpiperidin-4-yl)-6-bromo-2-oxochromene-3-carboxamide
CID 76309902
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-bromo-2-oxochromene-3-carboxamide
CID 76331718
6,8-dibromo-N,N-dihexyl-2-oxochromene-3-carboxamide
CID 90645391
Ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate
CID 3590516
6,8-dibromo-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
CID 90643508
6,8-dibromo-2-oxo-N-propan-2-ylchromene-3-carboxamide
CID 90645389
6,8-dibromo-N-butan-2-yl-2-oxochromene-3-carboxamide
CID 90645390
6,8-dibromo-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
CID 127037854
6,8-dibromo-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 127042773
3-(Azaperhydroepinylcarbonyl)-6,8-dibromochromen-2-one
CID 1069695
6-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1244452

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide (CID 10257080) is 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide is O=C(NC1CCCCC1)N(C(=O)c1cc2cc(Br)cc(Br)c2oc1=O)C1CCCCC1.
What is the InChIKey of 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
The InChIKey is FHMMHZVLOMSMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Br2N2O4/c24-15-11-14-12-18(22(29)31-20(14)19(25)13-15)21(28)27(17-9-5-2-6-10-17)23(30)26-16-7-3-1-4-8-16/h11-13,16-17H,1-10H2,(H,26,30).
What are the key properties of 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide has a molecular weight of 554.28 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 10257080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).