N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

C26H29N3O3 — CID 86944281

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-26(13-11-19-10-12-24-25(16-19)32-15-5-14-31-24)28-22-8-4-9-23-21(22)17-27-29(23)18-20-6-2-1-3-7-20/h1-3,6-7,10,12,16-17,22H,4-5,8-9,11,13-15,18H2,(H,28,30)
InChIKeyBZYWUZXBORAMLL-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.22
Rot. Bonds6

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (PubChem CID 86944281) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
PubChem CID86944281
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCCO2)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-26(13-11-19-10-12-24-25(16-19)32-15-5-14-31-24)28-22-8-4-9-23-21(22)17-27-29(23)18-20-6-2-1-3-7-20/h1-3,6-7,10,12,16-17,22H,4-5,8-9,11,13-15,18H2,(H,28,30)
InChIKeyBZYWUZXBORAMLL-UHFFFAOYSA-N
XLogP4.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
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CID 110236796
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-(1-benzylpiperidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86945147
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 110236789
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55622470
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(6-oxopiperidin-2-yl)propanamide
CID 167746657
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
3-(benzotriazol-1-yl)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 110236779
N-[2-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 46416506
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide (CID 86944281) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is O=C(CCc1ccc2c(c1)OCCCO2)NC1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
The InChIKey is BZYWUZXBORAMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-26(13-11-19-10-12-24-25(16-19)32-15-5-14-31-24)28-22-8-4-9-23-21(22)17-27-29(23)18-20-6-2-1-3-7-20/h1-3,6-7,10,12,16-17,22H,4-5,8-9,11,13-15,18H2,(H,28,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide has a molecular weight of 431.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide is sourced from PubChem (CID 86944281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).