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

C24H26F2N4O3 — CID 169194911

IUPAC5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)CO)c4)c3cc21
InChIInChI=1S/C24H26F2N4O3/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-10-19-20(11-17(18)14(2)28-29-21)30(4)22(32)23(19,3)33-5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-,23?/m1/s1
InChIKeyOOFBUVDAYIYJHN-JHQYKTOJSA-N
MW456.49 g/mol
LogP4.03
Rot. Bonds6

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

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one (PubChem CID 169194911) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
PubChem CID169194911
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)CO)c4)c3cc21
InChIInChI=1S/C24H26F2N4O3/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-10-19-20(11-17(18)14(2)28-29-21)30(4)22(32)23(19,3)33-5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-,23?/m1/s1
InChIKeyOOFBUVDAYIYJHN-JHQYKTOJSA-N
XLogP4.03
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194859
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194772
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
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194694
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194724
8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194697
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194845
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194866
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one (CID 169194911) is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one is COC1(C)C(=O)N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)CO)c4)c3cc21.
What is the InChIKey of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
The InChIKey is OOFBUVDAYIYJHN-JHQYKTOJSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-10-19-20(11-17(18)14(2)28-29-21)30(4)22(32)23(19,3)33-5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-,23?/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one?
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one has a molecular weight of 456.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one is sourced from PubChem (CID 169194911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).