1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

C19H26F2N2O — CID 154816422

IUPAC1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(CN2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c(F)c1F
InChIInChI=1S/C19H26F2N2O/c1-12-4-5-13(18(21)17(12)20)8-23-10-15-14(9-22(2)3)16-6-7-19(15,11-23)24-16/h4-5,14-16H,6-11H2,1-3H3/t14-,15+,16+,19+/m0/s1
InChIKeyMEXKJDFAWQJHNN-WFXMFSGNSA-N
MW336.43 g/mol
LogP2.81
Rot. Bonds4

About 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine

1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154816422) has the molecular formula C19H26F2N2O and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154816422
Molecular FormulaC19H26F2N2O
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(CN2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c(F)c1F
InChIInChI=1S/C19H26F2N2O/c1-12-4-5-13(18(21)17(12)20)8-23-10-15-14(9-22(2)3)16-6-7-19(15,11-23)24-16/h4-5,14-16H,6-11H2,1-3H3/t14-,15+,16+,19+/m0/s1
InChIKeyMEXKJDFAWQJHNN-WFXMFSGNSA-N
XLogP2.81
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154816422) is 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is Cc1ccc(CN2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c(F)c1F.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is MEXKJDFAWQJHNN-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H26F2N2O/c1-12-4-5-13(18(21)17(12)20)8-23-10-15-14(9-22(2)3)16-6-7-19(15,11-23)24-16/h4-5,14-16H,6-11H2,1-3H3/t14-,15+,16+,19+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 336.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-3-[(2,3-difluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154816422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).