2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide

C26H25N3O3 — CID 177233021

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12
InChIInChI=1S/C26H25N3O3/c30-25(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/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30)
InChIKeyBSDATVRWALVWDN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.69
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide (PubChem CID 177233021) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
PubChem CID177233021
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12
InChIInChI=1S/C26H25N3O3/c30-25(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/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30)
InChIKeyBSDATVRWALVWDN-UHFFFAOYSA-N
XLogP4.69
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[3-(dimethylamino)phenyl]-1H-indazol-3-yl]acetamide
CID 177233153
N-[5-(1H-benzimidazol-2-yl)-1H-indazol-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233182
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1,3,5-triazin-2-yloxy)-1H-indazol-3-yl]acetamide
CID 177233030
2-(1,3-benzodioxol-5-yl)-N-[5-(diethylamino)-1H-indazol-3-yl]acetamide
CID 142656167
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylbenzimidazol-2-yl)-1H-indazol-3-yl]acetamide
CID 177233186

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide (CID 177233021) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide is O=C(Cc1ccc2c(c1)OCCCO2)Nc1n[nH]c2ccc(CCc3ccccc3)cc12.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide?
The InChIKey is BSDATVRWALVWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-25(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/h1-3,5-6,9-12,15-16H,4,7-8,13-14,17H2,(H2,27,28,29,30).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide is sourced from PubChem (CID 177233021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).