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

C23H34FNO2 — CID 139492251

IUPAC[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C23H34FNO2/c1-5-10-22(2,3)21(26)27-16-13-18-17(19(24)14-16)12-15-9-7-6-8-11-23(18,4)20(15)25/h13-15,20H,5-12,25H2,1-4H3/t15-,20-,23+/m0/s1
InChIKeyJYZXCIVFYNKPQT-RWAHWCJQSA-N
MW375.53 g/mol
LogP5.28
Rot. Bonds4

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

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2-dimethylpentanoate (PubChem CID 139492251) has the molecular formula C23H34FNO2 and a molecular weight of 375.53 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] 2,2-dimethylpentanoate.

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] 2,2-dimethylpentanoate
PubChem CID139492251
Molecular FormulaC23H34FNO2
Molecular Weight375.53 g/mol
Exact Mass375.26
IUPAC Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C23H34FNO2/c1-5-10-22(2,3)21(26)27-16-13-18-17(19(24)14-16)12-15-9-7-6-8-11-23(18,4)20(15)25/h13-15,20H,5-12,25H2,1-4H3/t15-,20-,23+/m0/s1
InChIKeyJYZXCIVFYNKPQT-RWAHWCJQSA-N
XLogP5.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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] 2,2-dimethylpentanoate with MolForge

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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] 2,2-dimethylpentanoate?
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] 2,2-dimethylpentanoate (CID 139492251) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2-dimethylpentanoate.
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] 2,2-dimethylpentanoate?
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] 2,2-dimethylpentanoate is CCCC(C)(C)C(=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] 2,2-dimethylpentanoate?
The InChIKey is JYZXCIVFYNKPQT-RWAHWCJQSA-N. The full InChI is InChI=1S/C23H34FNO2/c1-5-10-22(2,3)21(26)27-16-13-18-17(19(24)14-16)12-15-9-7-6-8-11-23(18,4)20(15)25/h13-15,20H,5-12,25H2,1-4H3/t15-,20-,23+/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] 2,2-dimethylpentanoate?
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 2,2-dimethylpentanoate has a molecular weight of 375.53 g/mol, XLogP of 5.28, 4 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] 2,2-dimethylpentanoate is sourced from PubChem (CID 139492251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).