(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C18H25F3N4O3 — CID 175112117

IUPAC(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N[C@@H]1CN(CC(F)(F)F)CCN1C2=O
InChIInChI=1S/C18H25F3N4O3/c1-2-3-4-5-10-28-16-13(26)6-7-25-15(16)17(27)24-9-8-23(11-14(24)22-25)12-18(19,20)21/h6-7,14,22H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeySLFGIAODVFDZDX-AWEZNQCLSA-N
MW402.42 g/mol
LogP2.01
Rot. Bonds7

About (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 175112117) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID175112117
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Name(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(ccc1=O)N[C@@H]1CN(CC(F)(F)F)CCN1C2=O
InChIInChI=1S/C18H25F3N4O3/c1-2-3-4-5-10-28-16-13(26)6-7-25-15(16)17(27)24-9-8-23(11-14(24)22-25)12-18(19,20)21/h6-7,14,22H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeySLFGIAODVFDZDX-AWEZNQCLSA-N
XLogP2.01
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 175112117) is (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCCCOc1c2n(ccc1=O)N[C@@H]1CN(CC(F)(F)F)CCN1C2=O.
What is the InChIKey of (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is SLFGIAODVFDZDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-2-3-4-5-10-28-16-13(26)6-7-25-15(16)17(27)24-9-8-23(11-14(24)22-25)12-18(19,20)21/h6-7,14,22H,2-5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 402.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-hexoxy-5-(2,2,2-trifluoroethyl)-1,2,5,8-tetrazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 175112117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).