(3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H30F2N6O5 — CID 170708016

About (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708016) has the molecular formula C30H30F2N6O5 and a molecular weight of 592.60 g/mol. Its IUPAC name is (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170708016
• Molecular Formula: C30H30F2N6O5
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.22
• IUPAC Name: (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc(N7CCOCC7)ncc6c5)CC4(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H30F2N6O5/c31-30(32)17-36(14-18-1-4-23-19(11-18)13-33-29(34-23)37-7-9-42-10-8-37)16-25(30)43-21-2-3-22-20(12-21)15-38(28(22)41)24-5-6-26(39)35-27(24)40/h1-4,11-13,24-25H,5-10,14-17H2,(H,35,39,40)/t24-,25+/m0/s1
• InChIKey: JXHZUXHZKIWABU-LOSJGSFVSA-N
• XLogP: 2.13
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708016) is (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc(N7CCOCC7)ncc6c5)CC4(F)F)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JXHZUXHZKIWABU-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H30F2N6O5/c31-30(32)17-36(14-18-1-4-23-19(11-18)13-33-29(34-23)37-7-9-42-10-8-37)16-25(30)43-21-2-3-22-20(12-21)15-38(28(22)41)24-5-6-26(39)35-27(24)40/h1-4,11-13,24-25H,5-10,14-17H2,(H,35,39,40)/t24-,25+/m0/s1.

What are the key properties of (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 592.60 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(3R)-4,4-difluoro-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).