(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one

C29H28F3NO4 — CID 122365680

IUPAC(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one
SMILESCOc1ccc(CN2CCc3cc(OC)c(OC)cc3/C(=C(/C)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C29H28F3NO4/c1-18(20-6-5-7-22(14-20)29(30,31)32)27-24-16-26(37-4)25(36-3)15-21(24)12-13-33(28(27)34)17-19-8-10-23(35-2)11-9-19/h5-11,14-16H,12-13,17H2,1-4H3/b27-18+
InChIKeyFAGKPQFRWJWIAE-OVVQPSECSA-N
MW511.54 g/mol
LogP6.25
Rot. Bonds6

About (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one

(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one (PubChem CID 122365680) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one.

Molecular Properties

Compound Name(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one
PubChem CID122365680
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one
SMILESCOc1ccc(CN2CCc3cc(OC)c(OC)cc3/C(=C(/C)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C29H28F3NO4/c1-18(20-6-5-7-22(14-20)29(30,31)32)27-24-16-26(37-4)25(36-3)15-21(24)12-13-33(28(27)34)17-19-8-10-23(35-2)11-9-19/h5-11,14-16H,12-13,17H2,1-4H3/b27-18+
InChIKeyFAGKPQFRWJWIAE-OVVQPSECSA-N
XLogP6.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one?
The IUPAC name of (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one (CID 122365680) is (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one.
What is the SMILES notation for (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one?
The canonical SMILES for (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one is COc1ccc(CN2CCc3cc(OC)c(OC)cc3/C(=C(/C)c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one?
The InChIKey is FAGKPQFRWJWIAE-OVVQPSECSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-18(20-6-5-7-22(14-20)29(30,31)32)27-24-16-26(37-4)25(36-3)15-21(24)12-13-33(28(27)34)17-19-8-10-23(35-2)11-9-19/h5-11,14-16H,12-13,17H2,1-4H3/b27-18+.
What are the key properties of (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one?
(5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one has a molecular weight of 511.54 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7,8-dimethoxy-3-[(4-methoxyphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]ethylidene]-1,2-dihydro-3-benzazepin-4-one is sourced from PubChem (CID 122365680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).