1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane

C22H27NO2 — CID 70597681

IUPAC1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane
SMILESCN1CCCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1
InChIInChI=1S/C22H27NO2/c1-23-14-5-8-19(13-15-23)24-20-10-12-22-18(16-20)9-11-21(25-22)17-6-3-2-4-7-17/h2-4,6-7,10,12,16,19,21H,5,8-9,11,13-15H2,1H3
InChIKeyGQSBHQGHYZZVMW-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.62
Rot. Bonds3

About 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane

1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane (PubChem CID 70597681) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane.

Molecular Properties

Compound Name1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane
PubChem CID70597681
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane
SMILESCN1CCCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1
InChIInChI=1S/C22H27NO2/c1-23-14-5-8-19(13-15-23)24-20-10-12-22-18(16-20)9-11-21(25-22)17-6-3-2-4-7-17/h2-4,6-7,10,12,16,19,21H,5,8-9,11,13-15H2,1H3
InChIKeyGQSBHQGHYZZVMW-UHFFFAOYSA-N
XLogP4.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane?
The IUPAC name of 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane (CID 70597681) is 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane.
What is the SMILES notation for 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane?
The canonical SMILES for 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane is CN1CCCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1.
What is the InChIKey of 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane?
The InChIKey is GQSBHQGHYZZVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-23-14-5-8-19(13-15-23)24-20-10-12-22-18(16-20)9-11-21(25-22)17-6-3-2-4-7-17/h2-4,6-7,10,12,16,19,21H,5,8-9,11,13-15H2,1H3.
What are the key properties of 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane?
1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane has a molecular weight of 337.46 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane is sourced from PubChem (CID 70597681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).