4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one

C10H11FN2O2 — CID 117246884

IUPAC4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
SMILESNC1CCOc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H11FN2O2/c11-6-1-2-8-9(5-6)15-4-3-7(12)10(14)13-8/h1-2,5,7H,3-4,12H2,(H,13,14)
InChIKeyBXRZYGLUMNGXHA-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.87
Rot. Bonds

About 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one

4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one (PubChem CID 117246884) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one.

Molecular Properties

Compound Name4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
PubChem CID117246884
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
SMILESNC1CCOc2cc(F)ccc2NC1=O
InChIInChI=1S/C10H11FN2O2/c11-6-1-2-8-9(5-6)15-4-3-7(12)10(14)13-8/h1-2,5,7H,3-4,12H2,(H,13,14)
InChIKeyBXRZYGLUMNGXHA-UHFFFAOYSA-N
XLogP0.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The IUPAC name of 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one (CID 117246884) is 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one.
What is the SMILES notation for 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The canonical SMILES for 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one is NC1CCOc2cc(F)ccc2NC1=O.
What is the InChIKey of 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The InChIKey is BXRZYGLUMNGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-6-1-2-8-9(5-6)15-4-3-7(12)10(14)13-8/h1-2,5,7H,3-4,12H2,(H,13,14).
What are the key properties of 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one has a molecular weight of 210.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one is sourced from PubChem (CID 117246884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).