8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one

C25H27F3N4O3 — CID 169194848

IUPAC8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCCC1(OC)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)nnc(C)c3cc21
InChIInChI=1S/C25H27F3N4O3/c1-6-24(35-5)19-10-16-14(3)30-31-22(17(16)11-20(19)32(4)23(24)34)29-13(2)15-8-7-9-18(21(15)26)25(27,28)12-33/h7-11,13,33H,6,12H2,1-5H3,(H,29,31)/t13-,24?/m1/s1
InChIKeyDJESUWUXSVTYRR-SGZRZGDHSA-N
MW488.51 g/mol
LogP4.56
Rot. Bonds7

About 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 169194848) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID169194848
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCCC1(OC)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)nnc(C)c3cc21
InChIInChI=1S/C25H27F3N4O3/c1-6-24(35-5)19-10-16-14(3)30-31-22(17(16)11-20(19)32(4)23(24)34)29-13(2)15-8-7-9-18(21(15)26)25(27,28)12-33/h7-11,13,33H,6,12H2,1-5H3,(H,29,31)/t13-,24?/m1/s1
InChIKeyDJESUWUXSVTYRR-SGZRZGDHSA-N
XLogP4.56
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one (CID 169194848) is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one.
What is the SMILES notation for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one is CCC1(OC)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)nnc(C)c3cc21.
What is the InChIKey of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is DJESUWUXSVTYRR-SGZRZGDHSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-6-24(35-5)19-10-16-14(3)30-31-22(17(16)11-20(19)32(4)23(24)34)29-13(2)15-8-7-9-18(21(15)26)25(27,28)12-33/h7-11,13,33H,6,12H2,1-5H3,(H,29,31)/t13-,24?/m1/s1.
What are the key properties of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one?
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 488.51 g/mol, XLogP of 4.56, 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-fluorophenyl]ethyl]amino]-3-ethyl-3-methoxy-1,5-dimethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).