1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

C29H29ClFN7O3 — CID 122602211

About 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122602211) has the molecular formula C29H29ClFN7O3 and a molecular weight of 578.05 g/mol. Its IUPAC name is 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 122602211
• Molecular Formula: C29H29ClFN7O3
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCCC3=O)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H29ClFN7O3/c1-3-22(39)37-9-11-38(12-10-37)28-18-15-20(30)25(24-17(2)6-7-21-19(24)16-32-35-21)26(31)27(18)33-29(34-28)41-14-13-36-8-4-5-23(36)40/h3,6-7,15-16H,1,4-5,8-14H2,2H3,(H,32,35)
• InChIKey: OLIYGMCIDULSKT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one (CID 122602211) is 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is C=CC(=O)N1CCN(c2nc(OCCN3CCCC3=O)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is OLIYGMCIDULSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O3/c1-3-22(39)37-9-11-38(12-10-37)28-18-15-20(30)25(24-17(2)6-7-21-19(24)16-32-35-21)26(31)27(18)33-29(34-28)41-14-13-36-8-4-5-23(36)40/h3,6-7,15-16H,1,4-5,8-14H2,2H3,(H,32,35).

What are the key properties of 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one?

1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 578.05 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122602211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).