[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate

C26H40FNO2 — CID 139492194

IUPAC[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate
SMILESCCCCCC(C)(C)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C26H40FNO2/c1-5-6-9-12-25(2,3)17-23(29)30-19-15-21-20(22(27)16-19)14-18-11-8-7-10-13-26(21,4)24(18)28/h15-16,18,24H,5-14,17,28H2,1-4H3/t18-,24-,26+/m0/s1
InChIKeyWLVAKXXLWOTRFX-ZNCVFPSASA-N
MW417.61 g/mol
LogP6.45
Rot. Bonds7

About [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate (PubChem CID 139492194) has the molecular formula C26H40FNO2 and a molecular weight of 417.61 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate.

Molecular Properties

Compound Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate
PubChem CID139492194
Molecular FormulaC26H40FNO2
Molecular Weight417.61 g/mol
Exact Mass417.30
IUPAC Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate
SMILESCCCCCC(C)(C)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C26H40FNO2/c1-5-6-9-12-25(2,3)17-23(29)30-19-15-21-20(22(27)16-19)14-18-11-8-7-10-13-26(21,4)24(18)28/h15-16,18,24H,5-14,17,28H2,1-4H3/t18-,24-,26+/m0/s1
InChIKeyWLVAKXXLWOTRFX-ZNCVFPSASA-N
XLogP6.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate 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 [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate?
The IUPAC name of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate (CID 139492194) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate.
What is the SMILES notation for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate?
The canonical SMILES for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate is CCCCCC(C)(C)CC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate?
The InChIKey is WLVAKXXLWOTRFX-ZNCVFPSASA-N. The full InChI is InChI=1S/C26H40FNO2/c1-5-6-9-12-25(2,3)17-23(29)30-19-15-21-20(22(27)16-19)14-18-11-8-7-10-13-26(21,4)24(18)28/h15-16,18,24H,5-14,17,28H2,1-4H3/t18-,24-,26+/m0/s1.
What are the key properties of [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate?
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate has a molecular weight of 417.61 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3,3-dimethyloctanoate is sourced from PubChem (CID 139492194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).