(2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

C80H86F9N9O12 — CID 159942333

About (2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide

(2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (PubChem CID 159942333) has the molecular formula C80H86F9N9O12 and a molecular weight of 1536.60 g/mol. Its IUPAC name is (2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-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-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• PubChem CID: 159942333
• Molecular Formula: C80H86F9N9O12
• Molecular Weight: 1536.60 g/mol
• Exact Mass: 1535.63
• IUPAC Name: (2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
• SMILES: COCCN(C)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.COCCN(CCOC)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCCC1)C2
• InChI: InChI=1S/C28H32F3N3O5.C26H28F3N3O4.C26H26F3N3O3/c1-37-12-9-34(10-13-38-2)24-14-19-5-7-21(17-23(19)33-27(24)36)32-26(35)15-18-4-3-11-39-25-16-20(28(29,30)31)6-8-22(18)25;1-32(9-11-35-2)22-12-17-5-7-19(15-21(17)31-25(22)34)30-24(33)13-16-4-3-10-36-23-14-18(26(27,28)29)6-8-20(16)23;27-26(28,29)18-6-8-20-16(4-3-11-35-23(20)14-18)13-24(33)30-19-7-5-17-12-22(32-9-1-2-10-32)25(34)31-21(17)15-19/h5-8,15-17,24H,3-4,9-14H2,1-2H3,(H,32,35)(H,33,36);5-8,13-15,22H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,34);5-8,13-15,22H,1-4,9-12H2,(H,30,33)(H,31,34)/b18-15+;2*16-13+
• InChIKey: OBARFTQYUUNPPC-NZSQNDPESA-N
• XLogP: 13.56
• TPSA: 239.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.60
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-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-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide (CID 159942333) is (2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-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-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-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-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is COCCN(C)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.COCCN(CCOC)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.O=C(/C=C1\CCCOc2cc(C(F)(F)F)ccc21)Nc1ccc2c(c1)NC(=O)C(N1CCCC1)C2.

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

The InChIKey is OBARFTQYUUNPPC-NZSQNDPESA-N. The full InChI is InChI=1S/C28H32F3N3O5.C26H28F3N3O4.C26H26F3N3O3/c1-37-12-9-34(10-13-38-2)24-14-19-5-7-21(17-23(19)33-27(24)36)32-26(35)15-18-4-3-11-39-25-16-20(28(29,30)31)6-8-22(18)25;1-32(9-11-35-2)22-12-17-5-7-19(15-21(17)31-25(22)34)30-24(33)13-16-4-3-10-36-23-14-18(26(27,28)29)6-8-20(16)23;27-26(28,29)18-6-8-20-16(4-3-11-35-23(20)14-18)13-24(33)30-19-7-5-17-12-22(32-9-1-2-10-32)25(34)31-21(17)15-19/h5-8,15-17,24H,3-4,9-14H2,1-2H3,(H,32,35)(H,33,36);5-8,13-15,22H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,34);5-8,13-15,22H,1-4,9-12H2,(H,30,33)(H,31,34)/b18-15+;2*16-13+.

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

(2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide has a molecular weight of 1536.60 g/mol, XLogP of 13.56, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[3-[bis(2-methoxyethyl)amino]-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-methoxyethyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide;(2E)-N-(2-oxo-3-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-7-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide is sourced from PubChem (CID 159942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).