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

C25H29FN4O3 — CID 170630086

IUPAC6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3cc4c(nn3)N(C3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc12
InChIInChI=1S/C25H29FN4O3/c1-13-8-21(32)33-20-11-19(31)16(10-15(13)20)17-9-14-6-7-30(23(14)28-27-17)18-12-24(2,3)29-25(4,5)22(18)26/h8-11,18,22,29,31H,6-7,12H2,1-5H3/t18?,22-/m0/s1
InChIKeyBEMCWKQUJKABCJ-YSYXNDDBSA-N
MW452.53 g/mol
LogP3.88
Rot. Bonds2

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

6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 170630086) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
PubChem CID170630086
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3cc4c(nn3)N(C3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc12
InChIInChI=1S/C25H29FN4O3/c1-13-8-21(32)33-20-11-19(31)16(10-15(13)20)17-9-14-6-7-30(23(14)28-27-17)18-12-24(2,3)29-25(4,5)22(18)26/h8-11,18,22,29,31H,6-7,12H2,1-5H3/t18?,22-/m0/s1
InChIKeyBEMCWKQUJKABCJ-YSYXNDDBSA-N
XLogP3.88
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.88
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)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one (CID 170630086) is 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O)c(-c3cc4c(nn3)N(C3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc12.
What is the InChIKey of 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is BEMCWKQUJKABCJ-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-13-8-21(32)33-20-11-19(31)16(10-15(13)20)17-9-14-6-7-30(23(14)28-27-17)18-12-24(2,3)29-25(4,5)22(18)26/h8-11,18,22,29,31H,6-7,12H2,1-5H3/t18?,22-/m0/s1.
What are the key properties of 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 452.53 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 170630086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).