(5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C29H32FN5O6 — CID 143990022

About (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 143990022) has the molecular formula C29H32FN5O6 and a molecular weight of 565.60 g/mol. Its IUPAC name is (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 143990022
• Molecular Formula: C29H32FN5O6
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C3=CC4C=C(C(=O)N5CCC(N(C)C)CC5)C(F)=CC4O3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H32FN5O6/c1-33(2)18-6-8-34(9-7-18)26(37)21-10-17-11-24(41-23(17)13-22(21)30)29(27(38)31-28(39)32-29)15-35-14-16-4-5-19(40-3)12-20(16)25(35)36/h4-5,10-13,17-18,23H,6-9,14-15H2,1-3H3,(H2,31,32,38,39)/t17?,23?,29-/m0/s1
• InChIKey: WXNSWZWXGKCOAX-OHHHJHMUSA-N
• XLogP: 1.47
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 143990022) is (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C3=CC4C=C(C(=O)N5CCC(N(C)C)CC5)C(F)=CC4O3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is WXNSWZWXGKCOAX-OHHHJHMUSA-N. The full InChI is InChI=1S/C29H32FN5O6/c1-33(2)18-6-8-34(9-7-18)26(37)21-10-17-11-24(41-23(17)13-22(21)30)29(27(38)31-28(39)32-29)15-35-14-16-4-5-19(40-3)12-20(16)25(35)36/h4-5,10-13,17-18,23H,6-9,14-15H2,1-3H3,(H2,31,32,38,39)/t17?,23?,29-/m0/s1.

What are the key properties of (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 565.60 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-fluoro-3a,7a-dihydro-1-benzofuran-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143990022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).