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

C24H36FNO2 — CID 155151036

IUPAC(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)C1(C)CCCCCC(C2)C1N
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
InChIKeyWHJFWQPNDMXKHA-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.81
Rot. Bonds7

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

(15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate (PubChem CID 155151036) has the molecular formula C24H36FNO2 and a molecular weight of 389.56 g/mol. Its IUPAC name is (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate.

Molecular Properties

Compound Name(15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate
PubChem CID155151036
Molecular FormulaC24H36FNO2
Molecular Weight389.56 g/mol
Exact Mass389.27
IUPAC Name(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)C1(C)CCCCCC(C2)C1N
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
InChIKeyWHJFWQPNDMXKHA-UHFFFAOYSA-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 (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate?
The IUPAC name of (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate (CID 155151036) is (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 (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate?
The canonical SMILES for (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)C1(C)CCCCCC(C2)C1N.
What is the InChIKey of (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate?
The InChIKey is WHJFWQPNDMXKHA-UHFFFAOYSA-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.
What are the key properties of (15-amino-6-fluoro-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl) octanoate?
(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 (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 155151036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).