N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide

C23H23IN4O — CID 43991324

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IN4O/c24-19-10-8-17(9-11-19)23(29)25-20-7-5-6-18(16-20)21-12-13-22(27-26-21)28-14-3-1-2-4-15-28/h5-13,16H,1-4,14-15H2,(H,25,29)
InChIKeyDAZHAOKBCOPDNN-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.38
Rot. Bonds4

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide (PubChem CID 43991324) has the molecular formula C23H23IN4O and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
PubChem CID43991324
Molecular FormulaC23H23IN4O
Molecular Weight498.37 g/mol
Exact Mass498.09
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(I)cc1
InChIInChI=1S/C23H23IN4O/c24-19-10-8-17(9-11-19)23(29)25-20-7-5-6-18(16-20)21-12-13-22(27-26-21)28-14-3-1-2-4-15-28/h5-13,16H,1-4,14-15H2,(H,25,29)
InChIKeyDAZHAOKBCOPDNN-UHFFFAOYSA-N
XLogP5.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593222
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 41077791
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
CID 43992160
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
CID 7593249
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422444
4-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422461
2,6-dimethoxy-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593239
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
CID 43991300

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide (CID 43991324) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(I)cc1.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide?
The InChIKey is DAZHAOKBCOPDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN4O/c24-19-10-8-17(9-11-19)23(29)25-20-7-5-6-18(16-20)21-12-13-22(27-26-21)28-14-3-1-2-4-15-28/h5-13,16H,1-4,14-15H2,(H,25,29).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide has a molecular weight of 498.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide is sourced from PubChem (CID 43991324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).