N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide

C26H22Br2N4O3 — CID 43991325

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C26H22Br2N4O3/c27-18-12-17-14-20(26(34)35-24(17)21(28)15-18)25(33)29-19-7-5-6-16(13-19)22-8-9-23(31-30-22)32-10-3-1-2-4-11-32/h5-9,12-15H,1-4,10-11H2,(H,29,33)
InChIKeyKKUDLQPFGAGJGW-UHFFFAOYSA-N
MW598.30 g/mol
LogP6.41
Rot. Bonds4

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide (PubChem CID 43991325) has the molecular formula C26H22Br2N4O3 and a molecular weight of 598.30 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
PubChem CID43991325
Molecular FormulaC26H22Br2N4O3
Molecular Weight598.30 g/mol
Exact Mass596.01
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C26H22Br2N4O3/c27-18-12-17-14-20(26(34)35-24(17)21(28)15-18)25(33)29-19-7-5-6-16(13-19)22-8-9-23(31-30-22)32-10-3-1-2-4-11-32/h5-9,12-15H,1-4,10-11H2,(H,29,33)
InChIKeyKKUDLQPFGAGJGW-UHFFFAOYSA-N
XLogP6.41
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.30
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-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-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
CID 41077653
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
6,8-dibromo-N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 3753129
6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide
CID 90545007
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
CID 43991326
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 41077791
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
CID 7593249
6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 1111870
4-fluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593222

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide (CID 43991325) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide?
The InChIKey is KKUDLQPFGAGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N4O3/c27-18-12-17-14-20(26(34)35-24(17)21(28)15-18)25(33)29-19-7-5-6-16(13-19)22-8-9-23(31-30-22)32-10-3-1-2-4-11-32/h5-9,12-15H,1-4,10-11H2,(H,29,33).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide has a molecular weight of 598.30 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide is sourced from PubChem (CID 43991325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).