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

C24H23F3N2O4 — CID 58255866

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

(2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 58255866) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 58255866
• Molecular Formula: C24H23F3N2O4
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.16
• IUPAC Name: (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)N(C(=O)CO)CCC2
• InChI: InChI=1S/C24H23F3N2O4/c25-24(26,27)17-6-8-19-16(4-2-10-33-21(19)12-17)11-22(31)28-18-7-5-15-3-1-9-29(20(15)13-18)23(32)14-30/h5-8,11-13,30H,1-4,9-10,14H2,(H,28,31)/b16-11+
• InChIKey: NORRCNUQQGBLIO-LFIBNONCSA-N
• XLogP: 4.17
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 58255866) is (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide.

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

The canonical SMILES for (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)N(C(=O)CO)CCC2.

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

The InChIKey is NORRCNUQQGBLIO-LFIBNONCSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c25-24(26,27)17-6-8-19-16(4-2-10-33-21(19)12-17)11-22(31)28-18-7-5-15-3-1-9-29(20(15)13-18)23(32)14-30/h5-8,11-13,30H,1-4,9-10,14H2,(H,28,31)/b16-11+.

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

(2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 460.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[1-(2-hydroxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 58255866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).