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

C25H22F3NO4 — CID 10742494

IUPAC7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1OCc1ccccc1)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C25H22F3NO4/c1-32-21-14-20-18(13-22(21)33-16-17-5-3-2-4-6-17)15-29(23(31)25(26,27)28)12-11-24(20)9-7-19(30)8-10-24/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyGPKLUTXAAXOGFW-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.50
Rot. Bonds4

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

7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 10742494) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID10742494
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one
SMILESCOc1cc2c(cc1OCc1ccccc1)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1
InChIInChI=1S/C25H22F3NO4/c1-32-21-14-20-18(13-22(21)33-16-17-5-3-2-4-6-17)15-29(23(31)25(26,27)28)12-11-24(20)9-7-19(30)8-10-24/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyGPKLUTXAAXOGFW-UHFFFAOYSA-N
XLogP4.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-phenylmethoxy-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-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one (CID 10742494) is 7-methoxy-8-phenylmethoxy-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-methoxy-8-phenylmethoxy-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-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one is COc1cc2c(cc1OCc1ccccc1)CN(C(=O)C(F)(F)F)CCC21C=CC(=O)C=C1.
What is the InChIKey of 7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is GPKLUTXAAXOGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-32-21-14-20-18(13-22(21)33-16-17-5-3-2-4-6-17)15-29(23(31)25(26,27)28)12-11-24(20)9-7-19(30)8-10-24/h2-10,13-14H,11-12,15-16H2,1H3.
What are the key properties of 7-methoxy-8-phenylmethoxy-2-(2,2,2-trifluoroacetyl)spiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohexa-2,5-diene]-1'-one?
7-methoxy-8-phenylmethoxy-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 457.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-phenylmethoxy-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 10742494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).