8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one

C26H30F2N4O3 — CID 169194923

About 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 169194923) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

• Compound Name: 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
• PubChem CID: 169194923
• Molecular Formula: C26H30F2N4O3
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.23
• IUPAC Name: 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
• SMILES: CCOC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4C)nnc(C)c3cc21
• InChI: InChI=1S/C26H30F2N4O3/c1-7-35-25(5)21-11-18-16(4)30-31-23(19(18)12-22(21)32(6)24(25)34)29-15(3)17-9-8-10-20(14(17)2)26(27,28)13-33/h8-12,15,33H,7,13H2,1-6H3,(H,29,31)/t15-,25?/m1/s1
• InChIKey: YRINCZFLHIZUAE-FXBVVIMESA-N
• XLogP: 4.73
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?

The IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (CID 169194923) is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one.

What is the SMILES notation for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?

The canonical SMILES for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is CCOC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4C)nnc(C)c3cc21.

What is the InChIKey of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?

The InChIKey is YRINCZFLHIZUAE-FXBVVIMESA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-7-35-25(5)21-11-18-16(4)30-31-23(19(18)12-22(21)32(6)24(25)34)29-15(3)17-9-8-10-20(14(17)2)26(27,28)13-33/h8-12,15,33H,7,13H2,1-6H3,(H,29,31)/t15-,25?/m1/s1.

What are the key properties of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 484.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).