(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C16H16F3NO3 — CID 118712893

IUPAC(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCc1ccc([C@@H]2C[C@H](O)Cc3cc(OC(F)(F)F)ccc3N2)o1
InChIInChI=1S/C16H16F3NO3/c1-9-2-5-15(22-9)14-8-11(21)6-10-7-12(23-16(17,18)19)3-4-13(10)20-14/h2-5,7,11,14,20-21H,6,8H2,1H3/t11-,14+/m1/s1
InChIKeyJWBCYOOOXOLSER-RISCZKNCSA-N
MW327.30 g/mol
LogP3.95
Rot. Bonds2

About (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 118712893) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID118712893
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESCc1ccc([C@@H]2C[C@H](O)Cc3cc(OC(F)(F)F)ccc3N2)o1
InChIInChI=1S/C16H16F3NO3/c1-9-2-5-15(22-9)14-8-11(21)6-10-7-12(23-16(17,18)19)3-4-13(10)20-14/h2-5,7,11,14,20-21H,6,8H2,1H3/t11-,14+/m1/s1
InChIKeyJWBCYOOOXOLSER-RISCZKNCSA-N
XLogP3.95
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol with MolForge

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Related Compounds

4-Furan-2-yl-8-methoxy-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline
CID 2942910
(2S,4R)-2-(furan-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712888
(2S,4R)-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712889
(2S,4R)-7-chloro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712890
(2S,4R)-7-fluoro-2-(5-methylfuran-2-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712891
(2S,4R)-2-(furan-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712892
(2S,4R)-2-(furan-3-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 118712895
2,2,2-Trifluoro-1-[2-(furan-2-ylmethylamino)-4-methoxyphenyl]ethanol
CID 155451949
(9R,11S)-11-(furan-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712870
(9R,11S)-11-(5-methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 118712871
11-(5-Methylfuran-2-yl)-5-(trifluoromethoxy)-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 123624820
2-exo-(5-methylfuran-2-yl)-7-trifluoromethoxy-2,3,4,5-tetrahydro-1,4-epoxy-1H-1-benzazepine
CID 139061288

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 118712893) is (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is Cc1ccc([C@@H]2C[C@H](O)Cc3cc(OC(F)(F)F)ccc3N2)o1.
What is the InChIKey of (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is JWBCYOOOXOLSER-RISCZKNCSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-9-2-5-15(22-9)14-8-11(21)6-10-7-12(23-16(17,18)19)3-4-13(10)20-14/h2-5,7,11,14,20-21H,6,8H2,1H3/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 327.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(5-methylfuran-2-yl)-7-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 118712893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).