3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide

C34H39FN4O2 — CID 159388339

About 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide

3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide (PubChem CID 159388339) has the molecular formula C34H39FN4O2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
• PubChem CID: 159388339
• Molecular Formula: C34H39FN4O2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.34
• IUPAC Name: 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
• SMILES: [2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(C)cc(F)c4)cc32)c(CC2CC([2H])([2H])OC([2H])([2H])C2)c([2H])c1N1CCN(C)CC1
• InChI: InChI=1S/C34H39FN4O2/c1-23-15-26(19-29(35)16-23)17-25-3-4-27-22-36-33(32(27)20-25)37-34(40)31-6-5-30(39-11-9-38(2)10-12-39)21-28(31)18-24-7-13-41-14-8-24/h3-6,15-16,19-21,24H,7-14,17-18,22H2,1-2H3,(H,36,37,40)/i5D,13D2,14D2,21D
• InChIKey: GSOHOEXUKGIVGU-TWNSGSSJSA-N
• XLogP: 5.14
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?

The IUPAC name of 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide (CID 159388339) is 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide.

What is the SMILES notation for 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?

The canonical SMILES for 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide is [2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(C)cc(F)c4)cc32)c(CC2CC([2H])([2H])OC([2H])([2H])C2)c([2H])c1N1CCN(C)CC1.

What is the InChIKey of 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?

The InChIKey is GSOHOEXUKGIVGU-TWNSGSSJSA-N. The full InChI is InChI=1S/C34H39FN4O2/c1-23-15-26(19-29(35)16-23)17-25-3-4-27-22-36-33(32(27)20-25)37-34(40)31-6-5-30(39-11-9-38(2)10-12-39)21-28(31)18-24-7-13-41-14-8-24/h3-6,15-16,19-21,24H,7-14,17-18,22H2,1-2H3,(H,36,37,40)/i5D,13D2,14D2,21D.

What are the key properties of 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?

3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide has a molecular weight of 560.75 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide is sourced from PubChem (CID 159388339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).