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

C18H24ClFN2O — CID 155497289

IUPAC1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(Cc3ccc(Cl)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H24ClFN2O/c1-21(2)9-14-15-10-22(11-18(15)6-5-17(14)23-18)8-12-3-4-13(19)7-16(12)20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyZSWQMDGBVUATRR-BURFUSLBSA-N
MW338.85 g/mol
LogP3.02
Rot. Bonds4

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

1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (PubChem CID 155497289) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
PubChem CID155497289
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC Name1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@H]2CN(Cc3ccc(Cl)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C18H24ClFN2O/c1-21(2)9-14-15-10-22(11-18(15)6-5-17(14)23-18)8-12-3-4-13(19)7-16(12)20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyZSWQMDGBVUATRR-BURFUSLBSA-N
XLogP3.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine (CID 155497289) is 1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1[C@H]2CN(Cc3ccc(Cl)cc3F)C[C@]23CC[C@H]1O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
The InChIKey is ZSWQMDGBVUATRR-BURFUSLBSA-N. The full InChI is InChI=1S/C18H24ClFN2O/c1-21(2)9-14-15-10-22(11-18(15)6-5-17(14)23-18)8-12-3-4-13(19)7-16(12)20/h3-4,7,14-15,17H,5-6,8-11H2,1-2H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine?
1-[(1S,5S,6R,7R)-3-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine has a molecular weight of 338.85 g/mol, XLogP of 3.02, 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-[(4-chloro-2-fluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 155497289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).