(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

C26H28F3N3O4 — CID 59150343

IUPAC(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
SMILESCOCCN(C)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
InChIInChI=1S/C26H28F3N3O4/c1-32(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/h5-8,13-15,22H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,34)/b16-13+
InChIKeyQNNPRIKMZMUXJI-DTQAZKPQSA-N
MW503.52 g/mol
LogP4.34
Rot. Bonds6

About (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-[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 (PubChem CID 59150343) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59150343
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(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
SMILESCOCCN(C)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O
InChIInChI=1S/C26H28F3N3O4/c1-32(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/h5-8,13-15,22H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,34)/b16-13+
InChIKeyQNNPRIKMZMUXJI-DTQAZKPQSA-N
XLogP4.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 59150343) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN(C)C1Cc2ccc(NC(=O)/C=C3\CCCOc4cc(C(F)(F)F)ccc43)cc2NC1=O.
What is the InChIKey of (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?
The InChIKey is QNNPRIKMZMUXJI-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-32(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/h5-8,13-15,22H,3-4,9-12H2,1-2H3,(H,30,33)(H,31,34)/b16-13+.
What are the key properties of (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-[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 has a molecular weight of 503.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59150343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).