N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C43H44ClFN8O5 — CID 158869764

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 158869764) has the molecular formula C43H44ClFN8O5 and a molecular weight of 807.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 158869764
• Molecular Formula: C43H44ClFN8O5
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.31
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCC#CC2c3ccccc3C(=O)N2C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C43H44ClFN8O5/c1-2-39(54)49-35-25-31-34(46-27-47-41(31)48-28-13-14-33(45)32(44)24-28)26-38(35)58-23-9-18-52-21-19-51(20-22-52)17-8-4-3-5-12-36-29-10-6-7-11-30(29)43(57)53(36)37-15-16-40(55)50-42(37)56/h2,6-7,10-11,13-14,24-27,36-37H,1,3-4,8-9,15-23H2,(H,49,54)(H,46,47,48)(H,50,55,56)
• InChIKey: JBRUAWPXYSSHHS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 149.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 158869764) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCC#CC2c3ccccc3C(=O)N2C2CCC(=O)NC2=O)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is JBRUAWPXYSSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClFN8O5/c1-2-39(54)49-35-25-31-34(46-27-47-41(31)48-28-13-14-33(45)32(44)24-28)26-38(35)58-23-9-18-52-21-19-51(20-22-52)17-8-4-3-5-12-36-29-10-6-7-11-30(29)43(57)53(36)37-15-16-40(55)50-42(37)56/h2,6-7,10-11,13-14,24-27,36-37H,1,3-4,8-9,15-23H2,(H,49,54)(H,46,47,48)(H,50,55,56).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 807.33 g/mol, XLogP of 5.85, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-1-yl]hex-5-ynyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 158869764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).