N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide

C24H28ClN7O2 — CID 118224061

IUPACN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3ccnnc3)nc3cccc(Cl)c32)C1
InChIInChI=1S/C24H28ClN7O2/c1-30(2)13-6-10-21(33)31-14-4-3-7-18(16-31)32-22-19(25)8-5-9-20(22)28-24(32)29-23(34)17-11-12-26-27-15-17/h5-6,8-12,15,18H,3-4,7,13-14,16H2,1-2H3,(H,28,29,34)/b10-6+
InChIKeyOUTZPQYRZCOSPM-UXBLZVDNSA-N
MW481.99 g/mol
LogP3.40
Rot. Bonds6

About N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide

N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide (PubChem CID 118224061) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
PubChem CID118224061
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC NameN-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3ccnnc3)nc3cccc(Cl)c32)C1
InChIInChI=1S/C24H28ClN7O2/c1-30(2)13-6-10-21(33)31-14-4-3-7-18(16-31)32-22-19(25)8-5-9-20(22)28-24(32)29-23(34)17-11-12-26-27-15-17/h5-6,8-12,15,18H,3-4,7,13-14,16H2,1-2H3,(H,28,29,34)/b10-6+
InChIKeyOUTZPQYRZCOSPM-UXBLZVDNSA-N
XLogP3.40
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
CID 118228921
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
CID 118224030
N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 123813975
N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 118223916
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-5-(2-methylprop-2-enoylamino)thiophene-3-carboxamide
CID 169308279
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyrazine-2-carboxamide
CID 123575324
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308246
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
CID 118223624

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide (CID 118224061) is N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide is CN(C)C/C=C/C(=O)N1CCCCC(n2c(NC(=O)c3ccnnc3)nc3cccc(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide?
The InChIKey is OUTZPQYRZCOSPM-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-30(2)13-6-10-21(33)31-14-4-3-7-18(16-31)32-22-19(25)8-5-9-20(22)28-24(32)29-23(34)17-11-12-26-27-15-17/h5-6,8-12,15,18H,3-4,7,13-14,16H2,1-2H3,(H,28,29,34)/b10-6+.
What are the key properties of N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide?
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide has a molecular weight of 481.99 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 118224061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).