6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine

C12H19FN2 — CID 130428429

IUPAC6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine
SMILESCC(CCCCCF)C1=CN=CCN=C1
InChIInChI=1S/C12H19FN2/c1-11(5-3-2-4-6-13)12-9-14-7-8-15-10-12/h7,9-11H,2-6,8H2,1H3
InChIKeyRMXUREIYWPEOSU-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.19
Rot. Bonds6

About 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine

6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine (PubChem CID 130428429) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine.

Molecular Properties

Compound Name6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine
PubChem CID130428429
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine
SMILESCC(CCCCCF)C1=CN=CCN=C1
InChIInChI=1S/C12H19FN2/c1-11(5-3-2-4-6-13)12-9-14-7-8-15-10-12/h7,9-11H,2-6,8H2,1H3
InChIKeyRMXUREIYWPEOSU-UHFFFAOYSA-N
XLogP3.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine?
The IUPAC name of 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine (CID 130428429) is 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine.
What is the SMILES notation for 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine?
The canonical SMILES for 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine is CC(CCCCCF)C1=CN=CCN=C1.
What is the InChIKey of 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine?
The InChIKey is RMXUREIYWPEOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-11(5-3-2-4-6-13)12-9-14-7-8-15-10-12/h7,9-11H,2-6,8H2,1H3.
What are the key properties of 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine?
6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine has a molecular weight of 210.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoroheptan-2-yl)-2H-1,4-diazepine is sourced from PubChem (CID 130428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).