9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine

C9H9FN2O3 — CID 143305098

IUPAC9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine
SMILESO=[N+]([O-])c1cc(F)c2c(c1)CCOCN2
InChIInChI=1S/C9H9FN2O3/c10-8-4-7(12(13)14)3-6-1-2-15-5-11-9(6)8/h3-4,11H,1-2,5H2
InChIKeyOBDOMHDSSPDGRY-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.68
Rot. Bonds1

About 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine

9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine (PubChem CID 143305098) has the molecular formula C9H9FN2O3 and a molecular weight of 212.18 g/mol. Its IUPAC name is 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine.

Molecular Properties

Compound Name9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine
PubChem CID143305098
Molecular FormulaC9H9FN2O3
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Name9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine
SMILESO=[N+]([O-])c1cc(F)c2c(c1)CCOCN2
InChIInChI=1S/C9H9FN2O3/c10-8-4-7(12(13)14)3-6-1-2-15-5-11-9(6)8/h3-4,11H,1-2,5H2
InChIKeyOBDOMHDSSPDGRY-UHFFFAOYSA-N
XLogP1.68
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine?
The IUPAC name of 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine (CID 143305098) is 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine.
What is the SMILES notation for 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine?
The canonical SMILES for 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine is O=[N+]([O-])c1cc(F)c2c(c1)CCOCN2.
What is the InChIKey of 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine?
The InChIKey is OBDOMHDSSPDGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3/c10-8-4-7(12(13)14)3-6-1-2-15-5-11-9(6)8/h3-4,11H,1-2,5H2.
What are the key properties of 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine?
9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine has a molecular weight of 212.18 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-7-nitro-1,2,4,5-tetrahydro-3,1-benzoxazepine is sourced from PubChem (CID 143305098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).