3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one

C25H27F2N5O2 — CID 169194943

IUPAC3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)n(C2CC2)c(=O)n4C)cccc1C(F)(F)CO
InChIInChI=1S/C25H27F2N5O2/c1-13-17(6-5-7-20(13)25(26,27)12-33)14(2)28-23-19-11-22-21(10-18(19)15(3)29-30-23)31(4)24(34)32(22)16-8-9-16/h5-7,10-11,14,16,33H,8-9,12H2,1-4H3,(H,28,30)/t14-/m1/s1
InChIKeyWYOGXJQQMSAVTC-CQSZACIVSA-N
MW467.52 g/mol
LogP4.49
Rot. Bonds6

About 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one

3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194943) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194943
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)n(C2CC2)c(=O)n4C)cccc1C(F)(F)CO
InChIInChI=1S/C25H27F2N5O2/c1-13-17(6-5-7-20(13)25(26,27)12-33)14(2)28-23-19-11-22-21(10-18(19)15(3)29-30-23)31(4)24(34)32(22)16-8-9-16/h5-7,10-11,14,16,33H,8-9,12H2,1-4H3,(H,28,30)/t14-/m1/s1
InChIKeyWYOGXJQQMSAVTC-CQSZACIVSA-N
XLogP4.49
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194578
5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
CID 169194716
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
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
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
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
5-[[(1R)-1-[3-(4-ethylcyclohexen-1-yl)-2-methylphenyl]ethyl]amino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
CID 169194953
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
3-[(1R)-1-[(1,8-dimethyl-2-oxo-3-propan-2-ylimidazo[4,5-g]phthalazin-5-yl)amino]ethyl]-2-methylbenzonitrile
CID 169194814
3-(cyclopropylmethyl)-1,8-dimethyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-2-one
CID 169194547
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one (CID 169194943) is 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one is Cc1c([C@@H](C)Nc2nnc(C)c3cc4c(cc23)n(C2CC2)c(=O)n4C)cccc1C(F)(F)CO.
What is the InChIKey of 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
The InChIKey is WYOGXJQQMSAVTC-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-13-17(6-5-7-20(13)25(26,27)12-33)14(2)28-23-19-11-22-21(10-18(19)15(3)29-30-23)31(4)24(34)32(22)16-8-9-16/h5-7,10-11,14,16,33H,8-9,12H2,1-4H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one?
3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 467.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).