N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C25H26ClFN4O4 — CID 167230693

About N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 167230693) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 167230693
• Molecular Formula: C25H26ClFN4O4
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1c(F)cc(CN(C)C)cc1Cl
• InChI: InChI=1S/C25H26ClFN4O4/c1-13(22-18(26)8-14(9-19(22)27)11-30(2)3)28-23(33)15-4-5-17-16(10-15)12-31(25(17)35)20-6-7-21(32)29-24(20)34/h4-5,8-10,13,20H,6-7,11-12H2,1-3H3,(H,28,33)(H,29,32,34)/t13-,20?/m0/s1
• InChIKey: DENCHMHOYLFZSL-SZQRVLIRSA-N
• XLogP: 2.79
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 167230693) is N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1c(F)cc(CN(C)C)cc1Cl.

What is the InChIKey of N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The InChIKey is DENCHMHOYLFZSL-SZQRVLIRSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-13(22-18(26)8-14(9-19(22)27)11-30(2)3)28-23(33)15-4-5-17-16(10-15)12-31(25(17)35)20-6-7-21(32)29-24(20)34/h4-5,8-10,13,20H,6-7,11-12H2,1-3H3,(H,28,33)(H,29,32,34)/t13-,20?/m0/s1.

What are the key properties of N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-chloro-4-[(dimethylamino)methyl]-6-fluorophenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 167230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).