(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C12H13F2N3O5 — CID 155419967

IUPAC(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N[C@@H]2COCC(COC(F)F)N12
InChIInChI=1S/C12H13F2N3O5/c13-12(14)22-4-6-3-21-5-8-15-16-2-1-7(18)10(19)9(16)11(20)17(6)8/h1-2,6,8,12,15,19H,3-5H2/t6?,8-/m0/s1
InChIKeyNYBHLLSOCAMHGF-XDKWHASVSA-N
MW317.25 g/mol
LogP-0.48
Rot. Bonds3

About (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155419967) has the molecular formula C12H13F2N3O5 and a molecular weight of 317.25 g/mol. Its IUPAC name is (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155419967
Molecular FormulaC12H13F2N3O5
Molecular Weight317.25 g/mol
Exact Mass317.08
IUPAC Name(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N[C@@H]2COCC(COC(F)F)N12
InChIInChI=1S/C12H13F2N3O5/c13-12(14)22-4-6-3-21-5-8-15-16-2-1-7(18)10(19)9(16)11(20)17(6)8/h1-2,6,8,12,15,19H,3-5H2/t6?,8-/m0/s1
InChIKeyNYBHLLSOCAMHGF-XDKWHASVSA-N
XLogP-0.48
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155419967) is (3R)-7-(difluoromethoxymethyl)-11-hydroxy-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)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N[C@@H]2COCC(COC(F)F)N12.
What is the InChIKey of (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is NYBHLLSOCAMHGF-XDKWHASVSA-N. The full InChI is InChI=1S/C12H13F2N3O5/c13-12(14)22-4-6-3-21-5-8-15-16-2-1-7(18)10(19)9(16)11(20)17(6)8/h1-2,6,8,12,15,19H,3-5H2/t6?,8-/m0/s1.
What are the key properties of (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 317.25 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(difluoromethoxymethyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155419967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).