7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one

C17H14F3NO4 — CID 10498246

IUPAC7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESO=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cc(O)c(O)cc12
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)15(25)21-6-5-16(3-1-11(22)2-4-16)12-8-14(24)13(23)7-10(12)9-21/h1-4,7-8,23-24H,5-6,9H2
InChIKeyJRCVOTSDSILELT-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.33
Rot. Bonds

About 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one

7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10498246) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID10498246
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESO=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cc(O)c(O)cc12
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)15(25)21-6-5-16(3-1-11(22)2-4-16)12-8-14(24)13(23)7-10(12)9-21/h1-4,7-8,23-24H,5-6,9H2
InChIKeyJRCVOTSDSILELT-UHFFFAOYSA-N
XLogP2.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (CID 10498246) is 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is O=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cc(O)c(O)cc12.
What is the InChIKey of 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is JRCVOTSDSILELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)15(25)21-6-5-16(3-1-11(22)2-4-16)12-8-14(24)13(23)7-10(12)9-21/h1-4,7-8,23-24H,5-6,9H2.
What are the key properties of 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 353.30 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 10498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).