(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C12H14FNO — CID 139060612

IUPAC(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=C[C@@H]1C[C@H](O)Cc2cc(F)ccc2N1
InChIInChI=1S/C12H14FNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2/t10-,11-/m1/s1
InChIKeyWSVWRVWJJDMASG-GHMZBOCLSA-N
MW207.25 g/mol
LogP2.10
Rot. Bonds1

About (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 139060612) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID139060612
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC=C[C@@H]1C[C@H](O)Cc2cc(F)ccc2N1
InChIInChI=1S/C12H14FNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2/t10-,11-/m1/s1
InChIKeyWSVWRVWJJDMASG-GHMZBOCLSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 139060612) is (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is C=C[C@@H]1C[C@H](O)Cc2cc(F)ccc2N1.
What is the InChIKey of (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is WSVWRVWJJDMASG-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14FNO/c1-2-10-7-11(15)6-8-5-9(13)3-4-12(8)14-10/h2-5,10-11,14-15H,1,6-7H2/t10-,11-/m1/s1.
What are the key properties of (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 207.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethenyl-7-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 139060612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).