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

C16H22FN3O4 — CID 156704121

IUPAC(3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(cc(F)c1=O)N[C@@H]1COCCN1C2=O
InChIInChI=1S/C16H22FN3O4/c1-2-3-4-5-7-24-15-13-16(22)19-6-8-23-10-12(19)18-20(13)9-11(17)14(15)21/h9,12,18H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyDDLGDSDWLNKQPD-LBPRGKRZSA-N
MW339.37 g/mol
LogP1.30
Rot. Bonds6

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

(3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156704121) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID156704121
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name(3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCCCOc1c2n(cc(F)c1=O)N[C@@H]1COCCN1C2=O
InChIInChI=1S/C16H22FN3O4/c1-2-3-4-5-7-24-15-13-16(22)19-6-8-23-10-12(19)18-20(13)9-11(17)14(15)21/h9,12,18H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyDDLGDSDWLNKQPD-LBPRGKRZSA-N
XLogP1.30
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156704121) is (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCCCOc1c2n(cc(F)c1=O)N[C@@H]1COCCN1C2=O.
What is the InChIKey of (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is DDLGDSDWLNKQPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-2-3-4-5-7-24-15-13-16(22)19-6-8-23-10-12(19)18-20(13)9-11(17)14(15)21/h9,12,18H,2-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 339.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-13-fluoro-11-hexoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 156704121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).