5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C22H31N3O4 — CID 131925191

IUPAC5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1CN1CCCC(c3nc(CC(C)C)no3)C1)OCCCO2
InChIInChI=1S/C22H31N3O4/c1-15(2)10-21-23-22(29-24-21)16-6-4-7-25(13-16)14-17-11-19-20(12-18(17)26-3)28-9-5-8-27-19/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyURAXBZYAJPBXKZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.82
Rot. Bonds6

About 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 131925191) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID131925191
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1CN1CCCC(c3nc(CC(C)C)no3)C1)OCCCO2
InChIInChI=1S/C22H31N3O4/c1-15(2)10-21-23-22(29-24-21)16-6-4-7-25(13-16)14-17-11-19-20(12-18(17)26-3)28-9-5-8-27-19/h11-12,15-16H,4-10,13-14H2,1-3H3
InChIKeyURAXBZYAJPBXKZ-UHFFFAOYSA-N
XLogP3.82
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-methoxy-2-[[(3S)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]-1H-pyridin-4-one
CID 124755014
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
6-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-1,3-dimethylpyrazolo[5,4-b]pyridine
CID 92630724
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
2-[[(3R)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95143538
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
5-[2-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
CID 110252522
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429
N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
CID 95834979
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 131925191) is 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole is COc1cc2c(cc1CN1CCCC(c3nc(CC(C)C)no3)C1)OCCCO2.
What is the InChIKey of 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is URAXBZYAJPBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(2)10-21-23-22(29-24-21)16-6-4-7-25(13-16)14-17-11-19-20(12-18(17)26-3)28-9-5-8-27-19/h11-12,15-16H,4-10,13-14H2,1-3H3.
What are the key properties of 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 401.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 131925191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).