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

C23H21F3N2O4 — CID 59150122

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

(2E)-N-[3-(hydroxymethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 59150122) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is (2E)-N-[3-(hydroxymethyl)-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-(hydroxymethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 59150122
• Molecular Formula: C23H21F3N2O4
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.15
• IUPAC Name: (2E)-N-[3-(hydroxymethyl)-2-oxo-3,4-dihydro-1H-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)NC(=O)C(CO)C2
• InChI: InChI=1S/C23H21F3N2O4/c24-23(25,26)16-4-6-18-13(2-1-7-32-20(18)10-16)9-21(30)27-17-5-3-14-8-15(12-29)22(31)28-19(14)11-17/h3-6,9-11,15,29H,1-2,7-8,12H2,(H,27,30)(H,28,31)/b13-9+
• InChIKey: ODISEDDVJZJGJX-UKTHLTGXSA-N
• XLogP: 4.00
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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-[3-(hydroxymethyl)-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-(hydroxymethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 59150122) is (2E)-N-[3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-2-oxo-3,4-dihydro-1H-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)NC(=O)C(CO)C2.

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

The InChIKey is ODISEDDVJZJGJX-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c24-23(25,26)16-4-6-18-13(2-1-7-32-20(18)10-16)9-21(30)27-17-5-3-14-8-15(12-29)22(31)28-19(14)11-17/h3-6,9-11,15,29H,1-2,7-8,12H2,(H,27,30)(H,28,31)/b13-9+.

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

(2E)-N-[3-(hydroxymethyl)-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 446.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-(hydroxymethyl)-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 59150122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).