1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C21H28N4O2 — CID 3368273

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESc1cc2c(cc1-n1nc(CN3CCCCC3)c3c1NCCCC3)OCCO2
InChIInChI=1S/C21H28N4O2/c1-4-10-24(11-5-1)15-18-17-6-2-3-9-22-21(17)25(23-18)16-7-8-19-20(14-16)27-13-12-26-19/h7-8,14,22H,1-6,9-13,15H2
InChIKeyWDHPUJUMSSLKJI-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.38
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3368273) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3368273
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESc1cc2c(cc1-n1nc(CN3CCCCC3)c3c1NCCCC3)OCCO2
InChIInChI=1S/C21H28N4O2/c1-4-10-24(11-5-1)15-18-17-6-2-3-9-22-21(17)25(23-18)16-7-8-19-20(14-16)27-13-12-26-19/h7-8,14,22H,1-6,9-13,15H2
InChIKeyWDHPUJUMSSLKJI-UHFFFAOYSA-N
XLogP3.38
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4618319
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3993872
1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4042995
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3891645
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5153573
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535
1-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5140117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4035152
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3989605
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3368273) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is c1cc2c(cc1-n1nc(CN3CCCCC3)c3c1NCCCC3)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is WDHPUJUMSSLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-10-24(11-5-1)15-18-17-6-2-3-9-22-21(17)25(23-18)16-7-8-19-20(14-16)27-13-12-26-19/h7-8,14,22H,1-6,9-13,15H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 368.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3368273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).