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

C24H27F2N5O2 — CID 169194551

IUPAC5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIInChI=1S/C24H27F2N5O2/c1-13(2)31-21-11-19-18(10-20(21)30(5)23(31)33)15(4)28-29-22(19)27-14(3)16-7-6-8-17(9-16)24(25,26)12-32/h6-11,13-14,32H,12H2,1-5H3,(H,27,29)/t14-/m1/s1
InChIKeyMOMAMGKWTZLCAU-CQSZACIVSA-N
MW455.51 g/mol
LogP4.43
Rot. Bonds6

About 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

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 (PubChem CID 169194551) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194551
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIInChI=1S/C24H27F2N5O2/c1-13(2)31-21-11-19-18(10-20(21)30(5)23(31)33)15(4)28-29-22(19)27-14(3)16-7-6-8-17(9-16)24(25,26)12-32/h6-11,13-14,32H,12H2,1-5H3,(H,27,29)/t14-/m1/s1
InChIKeyMOMAMGKWTZLCAU-CQSZACIVSA-N
XLogP4.43
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C(C)C.
What is the InChIKey of 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?
The InChIKey is MOMAMGKWTZLCAU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-13(2)31-21-11-19-18(10-20(21)30(5)23(31)33)15(4)28-29-22(19)27-14(3)16-7-6-8-17(9-16)24(25,26)12-32/h6-11,13-14,32H,12H2,1-5H3,(H,27,29)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 455.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169194551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).