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

C22H32FNO2 — CID 139492253

IUPAC[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H32FNO2/c1-3-4-6-10-20(25)26-16-13-18-17(19(23)14-16)12-15-9-7-5-8-11-22(18,2)21(15)24/h13-15,21H,3-12,24H2,1-2H3/t15-,21-,22+/m0/s1
InChIKeySWKOJQXHBWDEDM-UZQPLGKSSA-N
MW361.50 g/mol
LogP5.03
Rot. Bonds5

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

[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanoate (PubChem CID 139492253) has the molecular formula C22H32FNO2 and a molecular weight of 361.50 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] hexanoate.

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] hexanoate
PubChem CID139492253
Molecular FormulaC22H32FNO2
Molecular Weight361.50 g/mol
Exact Mass361.24
IUPAC Name[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanoate
SMILESCCCCCC(=O)Oc1cc(F)c2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H32FNO2/c1-3-4-6-10-20(25)26-16-13-18-17(19(23)14-16)12-15-9-7-5-8-11-22(18,2)21(15)24/h13-15,21H,3-12,24H2,1-2H3/t15-,21-,22+/m0/s1
InChIKeySWKOJQXHBWDEDM-UZQPLGKSSA-N
XLogP5.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 55.03
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] hexanoate?
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] hexanoate (CID 139492253) is [(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanoate.
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] hexanoate?
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] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is SWKOJQXHBWDEDM-UZQPLGKSSA-N. The full InChI is InChI=1S/C22H32FNO2/c1-3-4-6-10-20(25)26-16-13-18-17(19(23)14-16)12-15-9-7-5-8-11-22(18,2)21(15)24/h13-15,21H,3-12,24H2,1-2H3/t15-,21-,22+/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] hexanoate?
[(1R,9S,15S)-15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanoate has a molecular weight of 361.50 g/mol, XLogP of 5.03, 5 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] hexanoate is sourced from PubChem (CID 139492253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).