3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide

C40H37ClF2N8O8 — CID 162472067

About 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide (PubChem CID 162472067) has the molecular formula C40H37ClF2N8O8 and a molecular weight of 831.23 g/mol. Its IUPAC name is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide
• PubChem CID: 162472067
• Molecular Formula: C40H37ClF2N8O8
• Molecular Weight: 831.23 g/mol
• Exact Mass: 830.24
• IUPAC Name: 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C40H37ClF2N8O8/c1-3-30(54)49-13-15-50(16-14-49)36-24-20-25(41)32(33-26(42)5-4-6-28(33)52)34(43)35(24)46-40(47-36)44-12-11-31(55)48(2)17-18-59-21-7-8-22-23(19-21)39(58)51(38(22)57)27-9-10-29(53)45-37(27)56/h3-8,19-20,27,52H,1,9-18H2,2H3,(H,44,46,47)(H,45,53,56)/t27-/m0/s1
• InChIKey: DMIUUYWOKZBXFB-MHZLTWQESA-N
• XLogP: 3.51
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.23
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide?

The IUPAC name of 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide (CID 162472067) is 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide.

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

The canonical SMILES for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

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

The InChIKey is DMIUUYWOKZBXFB-MHZLTWQESA-N. The full InChI is InChI=1S/C40H37ClF2N8O8/c1-3-30(54)49-13-15-50(16-14-49)36-24-20-25(41)32(33-26(42)5-4-6-28(33)52)34(43)35(24)46-40(47-36)44-12-11-31(55)48(2)17-18-59-21-7-8-22-23(19-21)39(58)51(38(22)57)27-9-10-29(53)45-37(27)56/h3-8,19-20,27,52H,1,9-18H2,2H3,(H,44,46,47)(H,45,53,56)/t27-/m0/s1.

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

3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide has a molecular weight of 831.23 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyethyl]-N-methylpropanamide is sourced from PubChem (CID 162472067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).