2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen

C54H56N6O6 — CID 177233209

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen
SMILESCC.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(/C=C/c3ccccc3)cc12.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12.[H][H]
InChIInChI=1S/C26H25N3O3.C26H23N3O3.C2H6.H2/c2*30-25(17-20-10-12-23-24(16-20)32-14-4-13-31-23)27-26-21-15-19(9-11-22(21)28-29-26)8-7-18-5-2-1-3-6-18;1-2;/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30);1-3,5-12,15-16H,4,13-14,17H2,(H2,27,28,29,30);1-2H3;1H/b;8-7+;;
InChIKeyQLKDAJVYZMIPJX-ZZVNVUPSSA-N
MW885.08 g/mol
LogP11.04
Rot. Bonds11

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen (PubChem CID 177233209) has the molecular formula C54H56N6O6 and a molecular weight of 885.08 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen
PubChem CID177233209
Molecular FormulaC54H56N6O6
Molecular Weight885.08 g/mol
Exact Mass884.43
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen
SMILESCC.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(/C=C/c3ccccc3)cc12.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12.[H][H]
InChIInChI=1S/C26H25N3O3.C26H23N3O3.C2H6.H2/c2*30-25(17-20-10-12-23-24(16-20)32-14-4-13-31-23)27-26-21-15-19(9-11-22(21)28-29-26)8-7-18-5-2-1-3-6-18;1-2;/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30);1-3,5-12,15-16H,4,13-14,17H2,(H2,27,28,29,30);1-2H3;1H/b;8-7+;;
InChIKeyQLKDAJVYZMIPJX-ZZVNVUPSSA-N
XLogP11.04
TPSA152.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.08
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen with MolForge

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
CID 177233021
N-(5-chloro-1H-indazol-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 177233091
[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamic acid
CID 177233031
benzyl N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamate
CID 177233354
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[3-(dimethylamino)phenyl]-1H-indazol-3-yl]acetamide
CID 177233153
N-(5-cyclopropyl-1H-indazol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233134
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide
CID 177232998
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(1-methylpyrazol-4-yl)sulfonylamino]-1H-indazol-3-yl]acetamide
CID 177233441
2-(1,3-benzodioxol-5-yl)-N-[5-(diethylamino)-1H-indazol-3-yl]acetamide
CID 142656167
N-[5-(1H-benzimidazol-2-yl)-1H-indazol-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233182
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylbenzimidazol-2-yl)-1H-indazol-3-yl]acetamide
CID 177233186
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1,3,5-triazin-2-yloxy)-1H-indazol-3-yl]acetamide
CID 177233030

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen (CID 177233209) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen is CC.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(/C=C/c3ccccc3)cc12.O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12.[H][H].
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen?
The InChIKey is QLKDAJVYZMIPJX-ZZVNVUPSSA-N. The full InChI is InChI=1S/C26H25N3O3.C26H23N3O3.C2H6.H2/c2*30-25(17-20-10-12-23-24(16-20)32-14-4-13-31-23)27-26-21-15-19(9-11-22(21)28-29-26)8-7-18-5-2-1-3-6-18;1-2;/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30);1-3,5-12,15-16H,4,13-14,17H2,(H2,27,28,29,30);1-2H3;1H/b;8-7+;;.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen has a molecular weight of 885.08 g/mol, XLogP of 11.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-[(E)-2-phenylethenyl]-1H-indazol-3-yl]acetamide;2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide;ethane;molecular hydrogen is sourced from PubChem (CID 177233209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).