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

C18H16F3NO4 — CID 10666638

IUPAC8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C18H16F3NO4/c1-26-15-9-13-11(8-14(15)24)10-22(16(25)18(19,20)21)7-6-17(13)4-2-12(23)3-5-17/h2-5,8-9,24H,6-7,10H2,1H3
InChIKeyLGVDLWPXQHZQJK-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.63
Rot. Bonds1

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

8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10666638) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID10666638
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C18H16F3NO4/c1-26-15-9-13-11(8-14(15)24)10-22(16(25)18(19,20)21)7-6-17(13)4-2-12(23)3-5-17/h2-5,8-9,24H,6-7,10H2,1H3
InChIKeyLGVDLWPXQHZQJK-UHFFFAOYSA-N
XLogP2.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (CID 10666638) is 8-hydroxy-7-methoxy-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 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is COc1cc2c(cc1O)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1.
What is the InChIKey of 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is LGVDLWPXQHZQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-26-15-9-13-11(8-14(15)24)10-22(16(25)18(19,20)21)7-6-17(13)4-2-12(23)3-5-17/h2-5,8-9,24H,6-7,10H2,1H3.
What are the key properties of 8-hydroxy-7-methoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
8-hydroxy-7-methoxy-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 367.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-methoxy-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 10666638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).