6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one

C22H26FN5O3 — CID 170630141

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5oc(=O)[nH]c5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H26FN5O3/c1-21(2)10-15(18(23)22(3,4)27-21)28-6-5-11-7-13(25-26-19(11)28)12-8-17-14(9-16(12)29)24-20(30)31-17/h7-9,15,18,27,29H,5-6,10H2,1-4H3,(H,24,30)/t15-,18-/m0/s1
InChIKeyRLBZFXAMUVPEEL-YJBOKZPZSA-N
MW427.48 g/mol
LogP2.90
Rot. Bonds2

About 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one (PubChem CID 170630141) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one
PubChem CID170630141
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5oc(=O)[nH]c5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C22H26FN5O3/c1-21(2)10-15(18(23)22(3,4)27-21)28-6-5-11-7-13(25-26-19(11)28)12-8-17-14(9-16(12)29)24-20(30)31-17/h7-9,15,18,27,29H,5-6,10H2,1-4H3,(H,24,30)/t15-,18-/m0/s1
InChIKeyRLBZFXAMUVPEEL-YJBOKZPZSA-N
XLogP2.90
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one (CID 170630141) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one is CC1(C)C[C@H](N2CCc3cc(-c4cc5oc(=O)[nH]c5cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one?
The InChIKey is RLBZFXAMUVPEEL-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-21(2)10-15(18(23)22(3,4)27-21)28-6-5-11-7-13(25-26-19(11)28)12-8-17-14(9-16(12)29)24-20(30)31-17/h7-9,15,18,27,29H,5-6,10H2,1-4H3,(H,24,30)/t15-,18-/m0/s1.
What are the key properties of 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one?
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one has a molecular weight of 427.48 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 170630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).