2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

C27H35FN4O4 — CID 67139928

About 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide

2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (PubChem CID 67139928) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• PubChem CID: 67139928
• Molecular Formula: C27H35FN4O4
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
• SMILES: [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1
• InChI: InChI=1S/C27H35FN4O4/c1-8-36-23-12-18-14-32(26(29)19(18)9-17(23)13-24(34)30-4)15-22(33)16-10-20(27(2,3)28)25(35-7)21(11-16)31(5)6/h9-12,29H,8,13-15H2,1-7H3,(H,30,34)/b29-26-
• InChIKey: PCJZOPZBKDIPOW-WCTVFOPTSA-N
• XLogP: 3.68
• TPSA: 94.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide (CID 67139928) is 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is [H]/N=C1/c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OC)c(C(C)(C)F)c1.

What is the InChIKey of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

The InChIKey is PCJZOPZBKDIPOW-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-8-36-23-12-18-14-32(26(29)19(18)9-17(23)13-24(34)30-4)15-22(33)16-10-20(27(2,3)28)25(35-7)21(11-16)31(5)6/h9-12,29H,8,13-15H2,1-7H3,(H,30,34)/b29-26-.

What are the key properties of 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide?

2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide has a molecular weight of 498.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide is sourced from PubChem (CID 67139928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).