(2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C28H30F3N3O4 — CID 68709135

About (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 68709135) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 68709135
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: CC1CN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)CC(C)O1
• InChI: InChI=1S/C28H30F3N3O4/c1-16-14-34(15-17(2)38-16)24-10-19-5-7-21(13-23(19)33-27(24)36)32-26(35)11-18-4-3-9-37-25-12-20(28(29,30)31)6-8-22(18)25/h5-8,11-13,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,32,35)(H,33,36)/b18-11+
• InChIKey: JFCJRSINGRKSDM-WOJGMQOQSA-N
• XLogP: 4.87
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The IUPAC name of (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 68709135) is (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

What is the SMILES notation for (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The canonical SMILES for (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is CC1CN(C2Cc3ccc(NC(=O)/C=C4\CCCOc5cc(C(F)(F)F)ccc54)cc3NC2=O)CC(C)O1.

What is the InChIKey of (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

The InChIKey is JFCJRSINGRKSDM-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-16-14-34(15-17(2)38-16)24-10-19-5-7-21(13-23(19)33-27(24)36)32-26(35)11-18-4-3-9-37-25-12-20(28(29,30)31)6-8-22(18)25/h5-8,11-13,16-17,24H,3-4,9-10,14-15H2,1-2H3,(H,32,35)(H,33,36)/b18-11+.

What are the key properties of (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide?

(2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-(2,6-dimethylmorpholin-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 68709135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).