N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C44H50ClFN8O6S — CID 167171862

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 167171862) has the molecular formula C44H50ClFN8O6S and a molecular weight of 873.45 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 167171862
• Molecular Formula: C44H50ClFN8O6S
• Molecular Weight: 873.45 g/mol
• Exact Mass: 872.32
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCCSc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C44H50ClFN8O6S/c1-2-39(55)50-35-24-30-34(47-27-48-42(30)49-28-12-13-33(46)32(45)23-28)25-37(35)60-21-8-16-52-17-19-53(20-18-52)41(57)11-5-3-4-6-22-61-38-10-7-9-29-31(38)26-54(44(29)59)36-14-15-40(56)51-43(36)58/h2,7,9-10,12-13,23-25,27,36,40,56H,1,3-6,8,11,14-22,26H2,(H,50,55)(H,51,58)(H,47,48,49)
• InChIKey: YANWJKBFEIUGRP-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 169.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.45
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 167171862) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]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-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCCSc2cccc3c2CN(C2CCC(O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is YANWJKBFEIUGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClFN8O6S/c1-2-39(55)50-35-24-30-34(47-27-48-42(30)49-28-12-13-33(46)32(45)23-28)25-37(35)60-21-8-16-52-17-19-53(20-18-52)41(57)11-5-3-4-6-22-61-38-10-7-9-29-31(38)26-54(44(29)59)36-14-15-40(56)51-43(36)58/h2,7,9-10,12-13,23-25,27,36,40,56H,1,3-6,8,11,14-22,26H2,(H,50,55)(H,51,58)(H,47,48,49).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 873.45 g/mol, XLogP of 6.50, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[7-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]heptanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 167171862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).