1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate

C26H25F3N2O5 — CID 140531786

About 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate

1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate (PubChem CID 140531786) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate.

Molecular Properties

• Compound Name: 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate
• PubChem CID: 140531786
• Molecular Formula: C26H25F3N2O5
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate
• SMILES: CC(OC(=O)C=O)N1CCCc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21
• InChI: InChI=1S/C26H25F3N2O5/c1-16(36-25(34)15-32)31-10-2-4-17-6-8-20(14-22(17)31)30-24(33)12-18-5-3-11-35-23-13-19(26(27,28)29)7-9-21(18)23/h6-9,12-16H,2-5,10-11H2,1H3,(H,30,33)/b18-12+
• InChIKey: WCZAEUXUCCEVFH-LDADJPATSA-N
• XLogP: 4.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate (CID 140531786) is 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate.

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

The canonical SMILES for 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate is CC(OC(=O)C=O)N1CCCc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc21.

What is the InChIKey of 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate?

The InChIKey is WCZAEUXUCCEVFH-LDADJPATSA-N. The full InChI is InChI=1S/C26H25F3N2O5/c1-16(36-25(34)15-32)31-10-2-4-17-6-8-20(14-22(17)31)30-24(33)12-18-5-3-11-35-23-13-19(26(27,28)29)7-9-21(18)23/h6-9,12-16H,2-5,10-11H2,1H3,(H,30,33)/b18-12+.

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

1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate has a molecular weight of 502.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[(2E)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethyl 2-oxoacetate is sourced from PubChem (CID 140531786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).