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

C21H24F3NO4 — CID 145392874

IUPAC7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane
SMILESCC.COc1cc2c(cc1OC)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4.C2H6/c1-26-15-9-12-11-23(17(25)19(20,21)22)8-7-18(5-3-13(24)4-6-18)14(12)10-16(15)27-2;1-2/h3-6,9-10H,7-8,11H2,1-2H3;1-2H3
InChIKeyJMXMAGWEOUGNRT-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.96
Rot. Bonds2

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

7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane (PubChem CID 145392874) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane.

Molecular Properties

Compound Name7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane
PubChem CID145392874
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane
SMILESCC.COc1cc2c(cc1OC)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4.C2H6/c1-26-15-9-12-11-23(17(25)19(20,21)22)8-7-18(5-3-13(24)4-6-18)14(12)10-16(15)27-2;1-2/h3-6,9-10H,7-8,11H2,1-2H3;1-2H3
InChIKeyJMXMAGWEOUGNRT-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane?
The IUPAC name of 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane (CID 145392874) is 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane.
What is the SMILES notation for 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane?
The canonical SMILES for 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane is CC.COc1cc2c(cc1OC)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane?
The InChIKey is JMXMAGWEOUGNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4.C2H6/c1-26-15-9-12-11-23(17(25)19(20,21)22)8-7-18(5-3-13(24)4-6-18)14(12)10-16(15)27-2;1-2/h3-6,9-10H,7-8,11H2,1-2H3;1-2H3.
What are the key properties of 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane?
7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane has a molecular weight of 411.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one;ethane is sourced from PubChem (CID 145392874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).