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

C40H40ClFN8O6S — CID 155778012

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155778012) has the molecular formula C40H40ClFN8O6S and a molecular weight of 815.33 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155778012
• Molecular Formula: C40H40ClFN8O6S
• Molecular Weight: 815.33 g/mol
• Exact Mass: 814.25
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C40H40ClFN8O6S/c1-2-35(51)46-31-20-26-30(43-23-44-38(26)45-24-7-8-29(42)28(41)19-24)21-33(31)56-17-4-12-48-13-15-49(16-14-48)37(53)11-18-57-34-6-3-5-25-27(34)22-50(40(25)55)32-9-10-36(52)47-39(32)54/h2-3,5-8,19-21,23,32H,1,4,9-18,22H2,(H,46,51)(H,43,44,45)(H,47,52,54)
• InChIKey: URNQGZZTQDQGOQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 166.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.33
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155778012) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is URNQGZZTQDQGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClFN8O6S/c1-2-35(51)46-31-20-26-30(43-23-44-38(26)45-24-7-8-29(42)28(41)19-24)21-33(31)56-17-4-12-48-13-15-49(16-14-48)37(53)11-18-57-34-6-3-5-25-27(34)22-50(40(25)55)32-9-10-36(52)47-39(32)54/h2-3,5-8,19-21,23,32H,1,4,9-18,22H2,(H,46,51)(H,43,44,45)(H,47,52,54).

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 815.33 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155778012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).