6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide

C19H23BrN2O4 — CID 100953059

IUPAC6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C(C)(C)C
InChIInChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(25)22(19(4,5)6)15(23)13-10-11-9-12(20)7-8-14(11)26-16(13)24/h7-10H,1-6H3,(H,21,25)
InChIKeyDAEPSORYZBBRFN-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.30
Rot. Bonds1

About 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide

6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide (PubChem CID 100953059) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide
PubChem CID100953059
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Name6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C(C)(C)C
InChIInChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(25)22(19(4,5)6)15(23)13-10-11-9-12(20)7-8-14(11)26-16(13)24/h7-10H,1-6H3,(H,21,25)
InChIKeyDAEPSORYZBBRFN-UHFFFAOYSA-N
XLogP4.30
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(6-bromo-2-oxochromen-3-yl)-N-(3-methoxypropyl)carboxamide
CID 3140847
(6-bromo-2-oxochromen-3-yl)-N-(methylethyl)carboxamide
CID 719571
6-bromo-N,N-diethyl-2-oxo-2H-chromene-3-carboxamide
CID 790221
6-bromo-3-(2-ethylpiperidine-1-carbonyl)-2H-chromen-2-one
CID 2968734
6-bromo-N-(3-morpholin-4-ylpropyl)-2-oxo-2H-chromene-3-carboxamide
CID 3242704
6-bromo-N-[2-(dimethylamino)ethyl]-2-oxo-1-benzopyran-3-carboxamide
CID 1245652
6-bromo-N-[2-(morpholin-4-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1244460
Ethyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]piperidine-1-carboxylate
CID 3590516
6,8-dibromo-N-tert-butyl-2-oxochromene-3-carboxamide
CID 19133248
N-(9-bromo-4,5-dioxo-3H-chromeno[4,3-d]pyrimidin-2-yl)acetamide
CID 136817319
6-bromo-N-methyl-2-oxo-2H-chromene-3-carboxamide
CID 675086
6-bromo-2-oxo-2H-chromene-3-carboxamide
CID 774747

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide (CID 100953059) is 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)N(C(=O)c1cc2cc(Br)ccc2oc1=O)C(C)(C)C.
What is the InChIKey of 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide?
The InChIKey is DAEPSORYZBBRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-18(2,3)21-17(25)22(19(4,5)6)15(23)13-10-11-9-12(20)7-8-14(11)26-16(13)24/h7-10H,1-6H3,(H,21,25).
What are the key properties of 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide?
6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide has a molecular weight of 423.31 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-tert-butyl-N-(tert-butylcarbamoyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100953059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).