N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide

C31H33FN4O4 — CID 166797660

About N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide

N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide (PubChem CID 166797660) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide
• PubChem CID: 166797660
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NC(=O)CN1Cc2c(NCc3cc(CN4CCOCC4)ccc3F)cccc2C1=O
• InChI: InChI=1S/C31H33FN4O4/c32-27-11-9-23(19-35-13-15-40-16-14-35)17-24(27)18-33-28-8-4-7-25-26(28)20-36(31(25)39)21-30(38)34-29(37)12-10-22-5-2-1-3-6-22/h1-9,11,17,33H,10,12-16,18-21H2,(H,34,37,38)
• InChIKey: XZZHGTDYCYTFGN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide (CID 166797660) is N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=O)CN1Cc2c(NCc3cc(CN4CCOCC4)ccc3F)cccc2C1=O.

What is the InChIKey of N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide?

The InChIKey is XZZHGTDYCYTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c32-27-11-9-23(19-35-13-15-40-16-14-35)17-24(27)18-33-28-8-4-7-25-26(28)20-36(31(25)39)21-30(38)34-29(37)12-10-22-5-2-1-3-6-22/h1-9,11,17,33H,10,12-16,18-21H2,(H,34,37,38).

What are the key properties of N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide?

N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide has a molecular weight of 544.63 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]acetyl]-3-phenylpropanamide is sourced from PubChem (CID 166797660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).