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

C24H26F2N4O2 — CID 169194833

IUPAC8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C24H26F2N4O2/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-11-20-19(10-17(18)14(2)28-29-21)23(3,4)22(32)30(20)5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-/m1/s1
InChIKeyZDXYDRYGUCTSEP-CYBMUJFWSA-N
MW440.49 g/mol
LogP4.45
Rot. Bonds5

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

8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one (PubChem CID 169194833) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID169194833
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C24H26F2N4O2/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-11-20-19(10-17(18)14(2)28-29-21)23(3,4)22(32)30(20)5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-/m1/s1
InChIKeyZDXYDRYGUCTSEP-CYBMUJFWSA-N
XLogP4.45
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The IUPAC name of 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) is 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one.
What is the SMILES notation for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The canonical SMILES for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C.
What is the InChIKey of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
The InChIKey is ZDXYDRYGUCTSEP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-13(15-7-6-8-16(9-15)24(25,26)12-31)27-21-18-11-20-19(10-17(18)14(2)28-29-21)23(3,4)22(32)30(20)5/h6-11,13,31H,12H2,1-5H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one?
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one has a molecular weight of 440.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).