N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide

C23H23N3O3 — CID 164692396

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide
SMILESCc1cnnc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)cc2)c1C
InChIInChI=1S/C23H23N3O3/c1-15-13-25-26-22(16(15)2)18-5-7-19(8-6-18)23(27)24-14-17-4-9-20-21(12-17)29-11-3-10-28-20/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,27)
InChIKeyIJNKBMFRLZXPAG-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.85
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide (PubChem CID 164692396) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide
PubChem CID164692396
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide
SMILESCc1cnnc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)cc2)c1C
InChIInChI=1S/C23H23N3O3/c1-15-13-25-26-22(16(15)2)18-5-7-19(8-6-18)23(27)24-14-17-4-9-20-21(12-17)29-11-3-10-28-20/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,27)
InChIKeyIJNKBMFRLZXPAG-UHFFFAOYSA-N
XLogP3.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
CID 72924871
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 131919805
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 70714708
N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60735915

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide (CID 164692396) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide is Cc1cnnc(-c2ccc(C(=O)NCc3ccc4c(c3)OCCCO4)cc2)c1C.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide?
The InChIKey is IJNKBMFRLZXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-13-25-26-22(16(15)2)18-5-7-19(8-6-18)23(27)24-14-17-4-9-20-21(12-17)29-11-3-10-28-20/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide has a molecular weight of 389.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4,5-dimethylpyridazin-3-yl)benzamide is sourced from PubChem (CID 164692396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).