3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one

C13H14FNO2 — CID 69056457

IUPAC3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
SMILESO=C1c2ccc(F)cc2OCC2CCCCN12
InChIInChI=1S/C13H14FNO2/c14-9-4-5-11-12(7-9)17-8-10-3-1-2-6-15(10)13(11)16/h4-5,7,10H,1-3,6,8H2
InChIKeyRIYWZPKXXPERQK-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.21
Rot. Bonds

About 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one

3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one (PubChem CID 69056457) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one.

Molecular Properties

Compound Name3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
PubChem CID69056457
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one
SMILESO=C1c2ccc(F)cc2OCC2CCCCN12
InChIInChI=1S/C13H14FNO2/c14-9-4-5-11-12(7-9)17-8-10-3-1-2-6-15(10)13(11)16/h4-5,7,10H,1-3,6,8H2
InChIKeyRIYWZPKXXPERQK-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The IUPAC name of 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one (CID 69056457) is 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one.
What is the SMILES notation for 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The canonical SMILES for 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one is O=C1c2ccc(F)cc2OCC2CCCCN12.
What is the InChIKey of 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
The InChIKey is RIYWZPKXXPERQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c14-9-4-5-11-12(7-9)17-8-10-3-1-2-6-15(10)13(11)16/h4-5,7,10H,1-3,6,8H2.
What are the key properties of 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one?
3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one has a molecular weight of 235.26 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepin-12-one is sourced from PubChem (CID 69056457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).