5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one

C22H28N2O2 — CID 56856140

IUPAC5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1)C1CCOC1
InChIInChI=1S/C22H28N2O2/c1-23(21-11-13-26-16-21)20-8-9-22(25)24(12-10-20)15-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20-21H,8-13,15-16H2,1H3
InChIKeyGONKRWXYSRTSHV-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.44
Rot. Bonds4

About 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one

5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one (PubChem CID 56856140) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
PubChem CID56856140
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one
SMILESCN(C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1)C1CCOC1
InChIInChI=1S/C22H28N2O2/c1-23(21-11-13-26-16-21)20-8-9-22(25)24(12-10-20)15-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20-21H,8-13,15-16H2,1H3
InChIKeyGONKRWXYSRTSHV-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The IUPAC name of 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one (CID 56856140) is 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The canonical SMILES for 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one is CN(C1CCC(=O)N(Cc2ccc3ccccc3c2)CC1)C1CCOC1.
What is the InChIKey of 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
The InChIKey is GONKRWXYSRTSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-23(21-11-13-26-16-21)20-8-9-22(25)24(12-10-20)15-17-6-7-18-4-2-3-5-19(18)14-17/h2-7,14,20-21H,8-13,15-16H2,1H3.
What are the key properties of 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one?
5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one has a molecular weight of 352.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(oxolan-3-yl)amino]-1-(naphthalen-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 56856140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).