3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide

C42H43ClF2N8O9 — CID 162472350

About 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide (PubChem CID 162472350) has the molecular formula C42H43ClF2N8O9 and a molecular weight of 877.30 g/mol. Its IUPAC name is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide
• PubChem CID: 162472350
• Molecular Formula: C42H43ClF2N8O9
• Molecular Weight: 877.30 g/mol
• Exact Mass: 876.28
• IUPAC Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1
• InChI: InChI=1S/C42H43ClF2N8O9/c1-3-32(56)51-13-15-52(16-14-51)38-26-22-27(43)34(35-28(44)5-4-6-30(35)54)36(45)37(26)48-42(49-38)46-12-11-33(57)50(2)17-18-61-19-20-62-23-7-8-24-25(21-23)41(60)53(40(24)59)29-9-10-31(55)47-39(29)58/h3-5,7-8,21-22,29-30,54H,1,6,9-20H2,2H3,(H,46,48,49)(H,47,55,58)
• InChIKey: AGSGBZNWORWKPO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 203.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.30
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide (CID 162472350) is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1.

What is the InChIKey of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The InChIKey is AGSGBZNWORWKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClF2N8O9/c1-3-32(56)51-13-15-52(16-14-51)38-26-22-27(43)34(35-28(44)5-4-6-30(35)54)36(45)37(26)48-42(49-38)46-12-11-33(57)50(2)17-18-61-19-20-62-23-7-8-24-25(21-23)41(60)53(40(24)59)29-9-10-31(55)47-39(29)58/h3-5,7-8,21-22,29-30,54H,1,6,9-20H2,2H3,(H,46,48,49)(H,47,55,58).

What are the key properties of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide has a molecular weight of 877.30 g/mol, XLogP of 3.02, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 162472350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).