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

C26H30F2N4O2 — CID 169194772

IUPAC8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C26H30F2N4O2/c1-14(16-9-8-10-17(11-16)26(27,28)25(5,6)34)29-22-19-13-21-20(12-18(19)15(2)30-31-22)24(3,4)23(33)32(21)7/h8-14,34H,1-7H3,(H,29,31)/t14-/m1/s1
InChIKeyMEJAILLIDITHQR-CQSZACIVSA-N
MW468.55 g/mol
LogP5.23
Rot. Bonds5

About 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

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 (PubChem CID 169194772) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
PubChem CID169194772
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C
InChIInChI=1S/C26H30F2N4O2/c1-14(16-9-8-10-17(11-16)26(27,28)25(5,6)34)29-22-19-13-21-20(12-18(19)15(2)30-31-22)24(3,4)23(33)32(21)7/h8-14,34H,1-7H3,(H,29,31)/t14-/m1/s1
InChIKeyMEJAILLIDITHQR-CQSZACIVSA-N
XLogP5.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc3c(cc12)C(C)(C)C(=O)N3C.
What is the InChIKey of 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?
The InChIKey is MEJAILLIDITHQR-CQSZACIVSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-14(16-9-8-10-17(11-16)26(27,28)25(5,6)34)29-22-19-13-21-20(12-18(19)15(2)30-31-22)24(3,4)23(33)32(21)7/h8-14,34H,1-7H3,(H,29,31)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.55 g/mol, XLogP of 5.23, 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-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one is sourced from PubChem (CID 169194772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).