1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane

C23H29NO2 — CID 21287345

IUPAC1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane
SMILESCC1CN(C)CCCC1Oc1ccc2c(c1)OC(c1ccccc1)CC2
InChIInChI=1S/C23H29NO2/c1-17-16-24(2)14-6-9-21(17)25-20-12-10-19-11-13-22(26-23(19)15-20)18-7-4-3-5-8-18/h3-5,7-8,10,12,15,17,21-22H,6,9,11,13-14,16H2,1-2H3
InChIKeyCTERFXNIUPTZPH-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.86
Rot. Bonds3

About 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane

1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane (PubChem CID 21287345) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane.

Molecular Properties

Compound Name1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane
PubChem CID21287345
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane
SMILESCC1CN(C)CCCC1Oc1ccc2c(c1)OC(c1ccccc1)CC2
InChIInChI=1S/C23H29NO2/c1-17-16-24(2)14-6-9-21(17)25-20-12-10-19-11-13-22(26-23(19)15-20)18-7-4-3-5-8-18/h3-5,7-8,10,12,15,17,21-22H,6,9,11,13-14,16H2,1-2H3
InChIKeyCTERFXNIUPTZPH-UHFFFAOYSA-N
XLogP4.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane?
The IUPAC name of 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane (CID 21287345) is 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane.
What is the SMILES notation for 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane?
The canonical SMILES for 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane is CC1CN(C)CCCC1Oc1ccc2c(c1)OC(c1ccccc1)CC2.
What is the InChIKey of 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane?
The InChIKey is CTERFXNIUPTZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17-16-24(2)14-6-9-21(17)25-20-12-10-19-11-13-22(26-23(19)15-20)18-7-4-3-5-8-18/h3-5,7-8,10,12,15,17,21-22H,6,9,11,13-14,16H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane?
1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane has a molecular weight of 351.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-7-yl)oxy]azepane is sourced from PubChem (CID 21287345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).