N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide

C32H27FN6O4 — CID 156693931

About N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide

N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide (PubChem CID 156693931) has the molecular formula C32H27FN6O4 and a molecular weight of 578.60 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide
• PubChem CID: 156693931
• Molecular Formula: C32H27FN6O4
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide
• SMILES: Cc1cc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)cc(-c2ncnc3c2N(C)CC(=O)N3)c1
• InChI: InChI=1S/C32H27FN6O4/c1-18-10-20(27-28-29(35-17-34-27)37-26(40)16-38(28)2)14-21(11-18)30(41)36-23(13-19-6-5-7-22(33)12-19)15-39-31(42)24-8-3-4-9-25(24)32(39)43/h3-12,14,17,23H,13,15-16H2,1-2H3,(H,36,41)(H,34,35,37,40)/t23-/m0/s1
• InChIKey: AFYDJBYRSZHCQM-QHCPKHFHSA-N
• XLogP: 3.62
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide?

The IUPAC name of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide (CID 156693931) is N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide?

The canonical SMILES for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide is Cc1cc(C(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)cc(-c2ncnc3c2N(C)CC(=O)N3)c1.

What is the InChIKey of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide?

The InChIKey is AFYDJBYRSZHCQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H27FN6O4/c1-18-10-20(27-28-29(35-17-34-27)37-26(40)16-38(28)2)14-21(11-18)30(41)36-23(13-19-6-5-7-22(33)12-19)15-39-31(42)24-8-3-4-9-25(24)32(39)43/h3-12,14,17,23H,13,15-16H2,1-2H3,(H,36,41)(H,34,35,37,40)/t23-/m0/s1.

What are the key properties of N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide?

N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide has a molecular weight of 578.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]-3-methyl-5-(5-methyl-7-oxo-6,8-dihydropteridin-4-yl)benzamide is sourced from PubChem (CID 156693931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).