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

C24H36FNO2 — CID 139492243

IUPAC[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C24H36FNO2/c1-3-4-5-6-9-12-22(27)28-18-15-20-19(21(25)16-18)14-17-11-8-7-10-13-24(20,2)23(17)26/h15-17,23H,3-14,26H2,1-2H3/t17-,23-,24+/m0/s1
InChIKeyWHJFWQPNDMXKHA-YRUKQIKQSA-N
MW389.56 g/mol
LogP5.81
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] octanoate

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] octanoate (PubChem CID 139492243) has the molecular formula C24H36FNO2 and a molecular weight of 389.56 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] octanoate.

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] octanoate
PubChem CID139492243
Molecular FormulaC24H36FNO2
Molecular Weight389.56 g/mol
Exact Mass389.27
IUPAC Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C24H36FNO2/c1-3-4-5-6-9-12-22(27)28-18-15-20-19(21(25)16-18)14-17-11-8-7-10-13-24(20,2)23(17)26/h15-17,23H,3-14,26H2,1-2H3/t17-,23-,24+/m0/s1
InChIKeyWHJFWQPNDMXKHA-YRUKQIKQSA-N
XLogP5.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.81
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'}

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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] octanoate?
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] octanoate (CID 139492243) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] octanoate.
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] octanoate?
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] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is WHJFWQPNDMXKHA-YRUKQIKQSA-N. The full InChI is InChI=1S/C24H36FNO2/c1-3-4-5-6-9-12-22(27)28-18-15-20-19(21(25)16-18)14-17-11-8-7-10-13-24(20,2)23(17)26/h15-17,23H,3-14,26H2,1-2H3/t17-,23-,24+/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] octanoate?
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] octanoate has a molecular weight of 389.56 g/mol, XLogP of 5.81, 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] octanoate is sourced from PubChem (CID 139492243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).