3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H55BrFN7O5 — CID 174175508

About 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174175508) has the molecular formula C46H55BrFN7O5 and a molecular weight of 884.89 g/mol. Its IUPAC name is 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174175508
• Molecular Formula: C46H55BrFN7O5
• Molecular Weight: 884.89 g/mol
• Exact Mass: 883.34
• IUPAC Name: 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCN1CCC2(CC1)CCN(CCc1cc3c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C3)CC2
• InChI: InChI=1S/C46H55BrFN7O5/c1-29(31-7-6-8-34(47)24-31)49-43-36-26-40(59-3)41(27-38(36)50-30(2)51-43)60-22-5-4-16-53-18-12-46(13-19-53)14-20-54(21-15-46)17-11-32-23-33-28-55(45(58)35(33)25-37(32)48)39-9-10-42(56)52-44(39)57/h6-8,23-27,29,39H,4-5,9-22,28H2,1-3H3,(H,49,50,51)(H,52,56,57)
• InChIKey: LLXGSKYRDKBHJA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.89
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174175508) is 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCN1CCC2(CC1)CCN(CCc1cc3c(cc1F)C(=O)N(C1CCC(=O)NC1=O)C3)CC2.

What is the InChIKey of 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LLXGSKYRDKBHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55BrFN7O5/c1-29(31-7-6-8-34(47)24-31)49-43-36-26-40(59-3)41(27-38(36)50-30(2)51-43)60-22-5-4-16-53-18-12-46(13-19-53)14-20-54(21-15-46)17-11-32-23-33-28-55(45(58)35(33)25-37(32)48)39-9-10-42(56)52-44(39)57/h6-8,23-27,29,39H,4-5,9-22,28H2,1-3H3,(H,49,50,51)(H,52,56,57).

What are the key properties of 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 884.89 g/mol, XLogP of 7.36, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174175508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).