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

C19H27FN2O — CID 154820431

IUPAC1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H27FN2O/c1-13-4-5-15(20)8-14(13)9-22-11-17-16(10-21(2)3)18-6-7-19(17,12-22)23-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyKJRVCNMOVYUFIJ-WJFTUGDTSA-N
MW318.44 g/mol
LogP2.68
Rot. Bonds4

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

1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 154820431) has the molecular formula C19H27FN2O and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-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-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID154820431
Molecular FormulaC19H27FN2O
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H27FN2O/c1-13-4-5-15(20)8-14(13)9-22-11-17-16(10-21(2)3)18-6-7-19(17,12-22)23-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyKJRVCNMOVYUFIJ-WJFTUGDTSA-N
XLogP2.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-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-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 154820431) is 1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-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-[(5-fluoro-2-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-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is Cc1ccc(F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is KJRVCNMOVYUFIJ-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H27FN2O/c1-13-4-5-15(20)8-14(13)9-22-11-17-16(10-21(2)3)18-6-7-19(17,12-22)23-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 318.44 g/mol, XLogP of 2.68, 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-[(5-fluoro-2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 154820431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).