(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine

C24H30F2N2O — CID 18741324

IUPAC(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
SMILESCC(CN1CC[C@]2(C)c3cccc(N)c3C[C@@H]1[C@@H]2C)OCc1c(F)cccc1F
InChIInChI=1S/C24H30F2N2O/c1-15(29-14-18-20(25)7-5-8-21(18)26)13-28-11-10-24(3)16(2)23(28)12-17-19(24)6-4-9-22(17)27/h4-9,15-16,23H,10-14,27H2,1-3H3/t15?,16-,23+,24-/m0/s1
InChIKeyOFEYREVXBZCAPG-DSHLTTHUSA-N
MW400.51 g/mol
LogP4.68
Rot. Bonds5

About (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine

(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine (PubChem CID 18741324) has the molecular formula C24H30F2N2O and a molecular weight of 400.51 g/mol. Its IUPAC name is (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine.

Molecular Properties

Compound Name(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
PubChem CID18741324
Molecular FormulaC24H30F2N2O
Molecular Weight400.51 g/mol
Exact Mass400.23
IUPAC Name(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine
SMILESCC(CN1CC[C@]2(C)c3cccc(N)c3C[C@@H]1[C@@H]2C)OCc1c(F)cccc1F
InChIInChI=1S/C24H30F2N2O/c1-15(29-14-18-20(25)7-5-8-21(18)26)13-28-11-10-24(3)16(2)23(28)12-17-19(24)6-4-9-22(17)27/h4-9,15-16,23H,10-14,27H2,1-3H3/t15?,16-,23+,24-/m0/s1
InChIKeyOFEYREVXBZCAPG-DSHLTTHUSA-N
XLogP4.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine 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 (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The IUPAC name of (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine (CID 18741324) is (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine.
What is the SMILES notation for (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The canonical SMILES for (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine is CC(CN1CC[C@]2(C)c3cccc(N)c3C[C@@H]1[C@@H]2C)OCc1c(F)cccc1F.
What is the InChIKey of (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
The InChIKey is OFEYREVXBZCAPG-DSHLTTHUSA-N. The full InChI is InChI=1S/C24H30F2N2O/c1-15(29-14-18-20(25)7-5-8-21(18)26)13-28-11-10-24(3)16(2)23(28)12-17-19(24)6-4-9-22(17)27/h4-9,15-16,23H,10-14,27H2,1-3H3/t15?,16-,23+,24-/m0/s1.
What are the key properties of (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine?
(1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine has a molecular weight of 400.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-10-[2-[(2,6-difluorophenyl)methoxy]propyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine is sourced from PubChem (CID 18741324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).