(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C31H29F3N4O4 — CID 87599909

About (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87599909) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 87599909
• Molecular Formula: C31H29F3N4O4
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.21
• IUPAC Name: (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: O=C(/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1ccc(N2CCCOCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2
• InChI: InChI=1S/C31H29F3N4O4/c32-31(33,34)22-11-8-20(9-12-22)23(21-10-13-28(35-19-21)38-14-3-16-42-17-15-38)4-1-7-29(40)36-25-5-2-6-26-24(25)18-27(39)30(41)37-26/h1-2,4-13,19,27,39H,3,14-18H2,(H,36,40)(H,37,41)/b7-1+,23-4-
• InChIKey: RFWPTVMFKDRHDE-UQTMWXQDSA-N
• XLogP: 4.81
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87599909) is (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(/C=C/C=C(/c1ccc(C(F)(F)F)cc1)c1ccc(N2CCCOCC2)nc1)Nc1cccc2c1CC(O)C(=O)N2.

What is the InChIKey of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is RFWPTVMFKDRHDE-UQTMWXQDSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c32-31(33,34)22-11-8-20(9-12-22)23(21-10-13-28(35-19-21)38-14-3-16-42-17-15-38)4-1-7-29(40)36-25-5-2-6-26-24(25)18-27(39)30(41)37-26/h1-2,4-13,19,27,39H,3,14-18H2,(H,36,40)(H,37,41)/b7-1+,23-4-.

What are the key properties of (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 578.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87599909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).