9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one

C10H10FNO — CID 91618808

IUPAC9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one
SMILESO=C1CC2C(F)=CC=CC2=CCN1
InChIInChI=1S/C10H10FNO/c11-9-3-1-2-7-4-5-12-10(13)6-8(7)9/h1-4,8H,5-6H2,(H,12,13)
InChIKeyALRMHRTXVUTVEO-UHFFFAOYSA-N
MW179.19 g/mol
LogP1.47
Rot. Bonds

About 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one

9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one (PubChem CID 91618808) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one.

Molecular Properties

Compound Name9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one
PubChem CID91618808
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one
SMILESO=C1CC2C(F)=CC=CC2=CCN1
InChIInChI=1S/C10H10FNO/c11-9-3-1-2-7-4-5-12-10(13)6-8(7)9/h1-4,8H,5-6H2,(H,12,13)
InChIKeyALRMHRTXVUTVEO-UHFFFAOYSA-N
XLogP1.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one?
The IUPAC name of 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one (CID 91618808) is 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one.
What is the SMILES notation for 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one?
The canonical SMILES for 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one is O=C1CC2C(F)=CC=CC2=CCN1.
What is the InChIKey of 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one?
The InChIKey is ALRMHRTXVUTVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c11-9-3-1-2-7-4-5-12-10(13)6-8(7)9/h1-4,8H,5-6H2,(H,12,13).
What are the key properties of 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one?
9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one has a molecular weight of 179.19 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one is sourced from PubChem (CID 91618808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).