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

C26H30F2N4O3 — CID 169194853

IUPAC8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cc(C)cc(C(F)(F)CO)c4C)nnc(C)c3cc21
InChIInChI=1S/C26H30F2N4O3/c1-13-8-17(14(2)20(9-13)26(27,28)12-33)15(3)29-23-19-11-22-21(10-18(19)16(4)30-31-23)25(5,35-7)24(34)32(22)6/h8-11,15,33H,12H2,1-7H3,(H,29,31)/t15-,25?/m1/s1
InChIKeyPTQJSAPNZBKBNS-FXBVVIMESA-N
MW484.55 g/mol
LogP4.65
Rot. Bonds6

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

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 169194853) 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)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID169194853
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCOC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cc(C)cc(C(F)(F)CO)c4C)nnc(C)c3cc21
InChIInChI=1S/C26H30F2N4O3/c1-13-8-17(14(2)20(9-13)26(27,28)12-33)15(3)29-23-19-11-22-21(10-18(19)16(4)30-31-23)25(5,35-7)24(34)32(22)6/h8-11,15,33H,12H2,1-7H3,(H,29,31)/t15-,25?/m1/s1
InChIKeyPTQJSAPNZBKBNS-FXBVVIMESA-N
XLogP4.65
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one (CID 169194853) is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-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)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is COC1(C)C(=O)N(C)c2cc3c(N[C@H](C)c4cc(C)cc(C(F)(F)CO)c4C)nnc(C)c3cc21.
What is the InChIKey of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is PTQJSAPNZBKBNS-FXBVVIMESA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-13-8-17(14(2)20(9-13)26(27,28)12-33)15(3)29-23-19-11-22-21(10-18(19)16(4)30-31-23)25(5,35-7)24(34)32(22)6/h8-11,15,33H,12H2,1-7H3,(H,29,31)/t15-,25?/m1/s1.
What are the key properties of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one?
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 484.55 g/mol, XLogP of 4.65, 6 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)-2,5-dimethylphenyl]ethyl]amino]-3-methoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).