8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]

C20H30N2O3 — CID 163319343

IUPAC8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cccc2c1C1(CCN(CC3CNCCOC3)CC1)OCC2
InChIInChI=1S/C20H30N2O3/c1-23-18-4-2-3-17-5-11-25-20(19(17)18)6-9-22(10-7-20)14-16-13-21-8-12-24-15-16/h2-4,16,21H,5-15H2,1H3
InChIKeyNRUBPCIYKARAES-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.79
Rot. Bonds3

About 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]

8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163319343) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163319343
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOc1cccc2c1C1(CCN(CC3CNCCOC3)CC1)OCC2
InChIInChI=1S/C20H30N2O3/c1-23-18-4-2-3-17-5-11-25-20(19(17)18)6-9-22(10-7-20)14-16-13-21-8-12-24-15-16/h2-4,16,21H,5-15H2,1H3
InChIKeyNRUBPCIYKARAES-UHFFFAOYSA-N
XLogP1.79
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163319343) is 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is COc1cccc2c1C1(CCN(CC3CNCCOC3)CC1)OCC2.
What is the InChIKey of 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is NRUBPCIYKARAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-23-18-4-2-3-17-5-11-25-20(19(17)18)6-9-22(10-7-20)14-16-13-21-8-12-24-15-16/h2-4,16,21H,5-15H2,1H3.
What are the key properties of 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 346.47 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1'-(1,4-oxazepan-6-ylmethyl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).