but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C28H33F3N2O7 — CID 70377110

About but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 70377110) has the molecular formula C28H33F3N2O7 and a molecular weight of 566.57 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 70377110
• Molecular Formula: C28H33F3N2O7
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.22
• IUPAC Name: but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: COCC1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2CC1c1ccc(OC)cc1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C24H29F3N2O3.C4H4O4/c1-28(2)11-12-29-22-10-7-18(24(25,26)27)13-17(22)14-20(21(15-31-3)23(29)30)16-5-8-19(32-4)9-6-16;5-3(6)1-2-4(7)8/h5-10,13,20-21H,11-12,14-15H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: ZNXQQYFLPGHXIW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The IUPAC name of but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 70377110) is but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

What is the SMILES notation for but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COCC1C(=O)N(CCN(C)C)c2ccc(C(F)(F)F)cc2CC1c1ccc(OC)cc1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The InChIKey is ZNXQQYFLPGHXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3.C4H4O4/c1-28(2)11-12-29-22-10-7-18(24(25,26)27)13-17(22)14-20(21(15-31-3)23(29)30)16-5-8-19(32-4)9-6-16;5-3(6)1-2-4(7)8/h5-10,13,20-21H,11-12,14-15H2,1-4H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?

but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 566.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;1-[2-(dimethylamino)ethyl]-3-(methoxymethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 70377110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).