7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid

C19H16F3NO5 — CID 20529925

IUPAC7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2c1CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)18(28)23-7-6-11-12(8-14(24)16(25)15(11)17(26)27)13(9-23)10-4-2-1-3-5-10/h1-5,8,13,24-25H,6-7,9H2,(H,26,27)
InChIKeyLIPROJZWDNHMGL-UHFFFAOYSA-N
MW395.33 g/mol
LogP2.87
Rot. Bonds2

About 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid

7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid (PubChem CID 20529925) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid.

Molecular Properties

Compound Name7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid
PubChem CID20529925
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2c1CCN(C(=O)C(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)18(28)23-7-6-11-12(8-14(24)16(25)15(11)17(26)27)13(9-23)10-4-2-1-3-5-10/h1-5,8,13,24-25H,6-7,9H2,(H,26,27)
InChIKeyLIPROJZWDNHMGL-UHFFFAOYSA-N
XLogP2.87
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid?
The IUPAC name of 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid (CID 20529925) is 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid.
What is the SMILES notation for 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid?
The canonical SMILES for 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid is O=C(O)c1c(O)c(O)cc2c1CCN(C(=O)C(F)(F)F)CC2c1ccccc1.
What is the InChIKey of 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid?
The InChIKey is LIPROJZWDNHMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c20-19(21,22)18(28)23-7-6-11-12(8-14(24)16(25)15(11)17(26)27)13(9-23)10-4-2-1-3-5-10/h1-5,8,13,24-25H,6-7,9H2,(H,26,27).
What are the key properties of 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid?
7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid has a molecular weight of 395.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-5-phenyl-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepine-9-carboxylic acid is sourced from PubChem (CID 20529925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).