3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H45BrFN7O7 — CID 170679696

About 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170679696) has the molecular formula C41H45BrFN7O7 and a molecular weight of 846.75 g/mol. Its IUPAC name is 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170679696
• Molecular Formula: C41H45BrFN7O7
• Molecular Weight: 846.75 g/mol
• Exact Mass: 845.25
• IUPAC Name: 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCN1CCN(C(=O)COc2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C41H45BrFN7O7/c1-24(26-7-6-8-27(42)17-26)44-39-30-20-35(55-3)36(21-32(30)45-25(2)46-39)56-16-5-4-11-48-12-14-49(15-13-48)38(52)23-57-34-19-28(43)18-29-31(34)22-50(41(29)54)33-9-10-37(51)47-40(33)53/h6-8,17-21,24,33H,4-5,9-16,22-23H2,1-3H3,(H,44,45,46)(H,47,51,53)/t24-,33?/m1/s1
• InChIKey: UZMSDRRRPUAOPF-HVQYUPJGSA-N
• XLogP: 5.16
• TPSA: 155.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.75
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170679696) is 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCN1CCN(C(=O)COc2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UZMSDRRRPUAOPF-HVQYUPJGSA-N. The full InChI is InChI=1S/C41H45BrFN7O7/c1-24(26-7-6-8-27(42)17-26)44-39-30-20-35(55-3)36(21-32(30)45-25(2)46-39)56-16-5-4-11-48-12-14-49(15-13-48)38(52)23-57-34-19-28(43)18-29-31(34)22-50(41(29)54)33-9-10-37(51)47-40(33)53/h6-8,17-21,24,33H,4-5,9-16,22-23H2,1-3H3,(H,44,45,46)(H,47,51,53)/t24-,33?/m1/s1.

What are the key properties of 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 846.75 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170679696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).