2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one

C39H38FN5O4 — CID 158147606

About 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one

2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one (PubChem CID 158147606) has the molecular formula C39H38FN5O4 and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
• PubChem CID: 158147606
• Molecular Formula: C39H38FN5O4
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.29
• IUPAC Name: 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
• SMILES: COc1cc2c(Nc3ccc(CC(=O)[C@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
• InChI: InChI=1S/C39H38FN5O4/c1-44-16-14-25(15-17-44)23-49-36-21-33-30(20-35(36)48-2)38(42-24-41-33)43-32-13-12-26(18-31(32)40)19-34(46)37(27-8-4-3-5-9-27)45-22-28-10-6-7-11-29(28)39(45)47/h3-13,18,20-21,24-25,37H,14-17,19,22-23H2,1-2H3,(H,41,42,43)/t37-/m0/s1
• InChIKey: PJTDIXXKESBHAX-QNGWXLTQSA-N
• XLogP: 6.75
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?

The IUPAC name of 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one (CID 158147606) is 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one is COc1cc2c(Nc3ccc(CC(=O)[C@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.

What is the InChIKey of 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?

The InChIKey is PJTDIXXKESBHAX-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H38FN5O4/c1-44-16-14-25(15-17-44)23-49-36-21-33-30(20-35(36)48-2)38(42-24-41-33)43-32-13-12-26(18-31(32)40)19-34(46)37(27-8-4-3-5-9-27)45-22-28-10-6-7-11-29(28)39(45)47/h3-13,18,20-21,24-25,37H,14-17,19,22-23H2,1-2H3,(H,41,42,43)/t37-/m0/s1.

What are the key properties of 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one?

2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one has a molecular weight of 659.76 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one is sourced from PubChem (CID 158147606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).