6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one

C25H31NO2 — CID 143943898

IUPAC6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one
SMILESCOc1ccc2c(c1)CCC1(CCCCCN1CCc1ccccc1C)C2=O
InChIInChI=1S/C25H31NO2/c1-19-8-4-5-9-20(19)13-17-26-16-7-3-6-14-25(26)15-12-21-18-22(28-2)10-11-23(21)24(25)27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChIKeyZOPVMYWJHAARIM-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.99
Rot. Bonds4

About 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one

6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one (PubChem CID 143943898) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one.

Molecular Properties

Compound Name6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one
PubChem CID143943898
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one
SMILESCOc1ccc2c(c1)CCC1(CCCCCN1CCc1ccccc1C)C2=O
InChIInChI=1S/C25H31NO2/c1-19-8-4-5-9-20(19)13-17-26-16-7-3-6-14-25(26)15-12-21-18-22(28-2)10-11-23(21)24(25)27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChIKeyZOPVMYWJHAARIM-UHFFFAOYSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-1'-[3-(2-methylphenyl)propyl]spiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 46180947
(2S)-1'-[2-(2-fluorophenyl)ethyl]-6-methoxyspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 70916524
N-[2-[2-(7-methoxy-4-oxospiro[1,2-dihydronaphthalene-3,2'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide
CID 143943928
6-methoxy-1'-methylspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 143943923
1-[2-(5-methoxy-2-methylphenyl)ethyl]piperidine
CID 175842884
2-[4-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 67707255
7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline
CID 110749898
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174
6-methoxy-2-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-3,4-dihydronaphthalen-1-one
CID 15462159
6'-methoxyspiro[1,3,5-trioxocane-7,2'-3,4-dihydronaphthalene]-1'-one
CID 135016415

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one?
The IUPAC name of 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one (CID 143943898) is 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one.
What is the SMILES notation for 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one?
The canonical SMILES for 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one is COc1ccc2c(c1)CCC1(CCCCCN1CCc1ccccc1C)C2=O.
What is the InChIKey of 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one?
The InChIKey is ZOPVMYWJHAARIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-19-8-4-5-9-20(19)13-17-26-16-7-3-6-14-25(26)15-12-21-18-22(28-2)10-11-23(21)24(25)27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3.
What are the key properties of 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one?
6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one has a molecular weight of 377.53 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-azepane]-1-one is sourced from PubChem (CID 143943898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).