(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C15H20FNO — CID 139062278

IUPAC(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCCC/C=C/[C@H]1C[C@@H](O)Cc2cc(F)ccc2N1
InChIInChI=1S/C15H20FNO/c1-2-3-4-5-13-10-14(18)9-11-8-12(16)6-7-15(11)17-13/h4-8,13-14,17-18H,2-3,9-10H2,1H3/b5-4+/t13-,14-/m0/s1
InChIKeyQOZVAVKZRDGUMU-CTXXGXLOSA-N
MW249.33 g/mol
LogP3.27
Rot. Bonds3

About (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 139062278) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID139062278
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCCC/C=C/[C@H]1C[C@@H](O)Cc2cc(F)ccc2N1
InChIInChI=1S/C15H20FNO/c1-2-3-4-5-13-10-14(18)9-11-8-12(16)6-7-15(11)17-13/h4-8,13-14,17-18H,2-3,9-10H2,1H3/b5-4+/t13-,14-/m0/s1
InChIKeyQOZVAVKZRDGUMU-CTXXGXLOSA-N
XLogP3.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.27
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 (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 139062278) is (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is CCC/C=C/[C@H]1C[C@@H](O)Cc2cc(F)ccc2N1.
What is the InChIKey of (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is QOZVAVKZRDGUMU-CTXXGXLOSA-N. The full InChI is InChI=1S/C15H20FNO/c1-2-3-4-5-13-10-14(18)9-11-8-12(16)6-7-15(11)17-13/h4-8,13-14,17-18H,2-3,9-10H2,1H3/b5-4+/t13-,14-/m0/s1.
What are the key properties of (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 249.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-7-fluoro-2-[(E)-pent-1-enyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 139062278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).