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

C19H18F3NO4 — CID 10809847

IUPAC7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1OC)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4/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/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYRRMDYKPSXONRG-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.93
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

7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10809847) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 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.

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
PubChem CID10809847
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name7,8-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1OC)C1(C=CC(=O)C=C1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C19H18F3NO4/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/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYRRMDYKPSXONRG-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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?
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 (CID 10809847) is 7,8-dimethoxy-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-dimethoxy-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-dimethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is 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?
The InChIKey is YRRMDYKPSXONRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/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/h3-6,9-10H,7-8,11H2,1-2H3.
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?
7,8-dimethoxy-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 381.35 g/mol, XLogP of 2.93, 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 is sourced from PubChem (CID 10809847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).