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

C15H19F2N3O3 — CID 155612872

IUPAC(3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCOc1c2n(ccc1=O)N[C@@H]1CC(F)(F)CCN1C2=O
InChIInChI=1S/C15H19F2N3O3/c1-2-3-8-23-13-10(21)4-6-20-12(13)14(22)19-7-5-15(16,17)9-11(19)18-20/h4,6,11,18H,2-3,5,7-9H2,1H3/t11-/m0/s1
InChIKeyCRWWNGANFSTZKZ-NSHDSACASA-N
MW327.33 g/mol
LogP1.78
Rot. Bonds4

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

(3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155612872) has the molecular formula C15H19F2N3O3 and a molecular weight of 327.33 g/mol. Its IUPAC name is (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155612872
Molecular FormulaC15H19F2N3O3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name(3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCCCCOc1c2n(ccc1=O)N[C@@H]1CC(F)(F)CCN1C2=O
InChIInChI=1S/C15H19F2N3O3/c1-2-3-8-23-13-10(21)4-6-20-12(13)14(22)19-7-5-15(16,17)9-11(19)18-20/h4,6,11,18H,2-3,5,7-9H2,1H3/t11-/m0/s1
InChIKeyCRWWNGANFSTZKZ-NSHDSACASA-N
XLogP1.78
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155612872) is (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CCCCOc1c2n(ccc1=O)N[C@@H]1CC(F)(F)CCN1C2=O.
What is the InChIKey of (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is CRWWNGANFSTZKZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F2N3O3/c1-2-3-8-23-13-10(21)4-6-20-12(13)14(22)19-7-5-15(16,17)9-11(19)18-20/h4,6,11,18H,2-3,5,7-9H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 327.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-butoxy-5,5-difluoro-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155612872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).