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

C24H27FN4O3 — CID 170630082

IUPAC6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxychromen-2-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5ccc(=O)oc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-8-7-14-10-16(26-27-22(14)29)15-9-13-5-6-20(31)32-19(13)11-18(15)30/h5-6,9-11,17,21,28,30H,7-8,12H2,1-4H3/t17-,21-/m0/s1
InChIKeyJHTWPSDRSGXZFR-UWJYYQICSA-N
MW438.50 g/mol
LogP3.58
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]-7-hydroxychromen-2-one

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxychromen-2-one (PubChem CID 170630082) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 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]-7-hydroxychromen-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]-7-hydroxychromen-2-one
PubChem CID170630082
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxychromen-2-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5ccc(=O)oc5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-8-7-14-10-16(26-27-22(14)29)15-9-13-5-6-20(31)32-19(13)11-18(15)30/h5-6,9-11,17,21,28,30H,7-8,12H2,1-4H3/t17-,21-/m0/s1
InChIKeyJHTWPSDRSGXZFR-UWJYYQICSA-N
XLogP3.58
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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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]-7-hydroxychromen-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]-7-hydroxychromen-2-one (CID 170630082) is 6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxychromen-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]-7-hydroxychromen-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]-7-hydroxychromen-2-one is CC1(C)C[C@H](N2CCc3cc(-c4cc5ccc(=O)oc5cc4O)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]-7-hydroxychromen-2-one?
The InChIKey is JHTWPSDRSGXZFR-UWJYYQICSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-8-7-14-10-16(26-27-22(14)29)15-9-13-5-6-20(31)32-19(13)11-18(15)30/h5-6,9-11,17,21,28,30H,7-8,12H2,1-4H3/t17-,21-/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]-7-hydroxychromen-2-one?
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxychromen-2-one has a molecular weight of 438.50 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 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]-7-hydroxychromen-2-one is sourced from PubChem (CID 170630082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).