6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one

C23H21FN4O3 — CID 170630120

IUPAC6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3cc4c(nn3)N(C3CC5C[C@H]6C(N5)[C@@]36F)CC4)cc12
InChIInChI=1S/C23H21FN4O3/c1-10-4-20(30)31-18-9-17(29)14(8-13(10)18)16-5-11-2-3-28(22(11)27-26-16)19-7-12-6-15-21(25-12)23(15,19)24/h4-5,8-9,12,15,19,21,25,29H,2-3,6-7H2,1H3/t12?,15-,19?,21?,23-/m0/s1
InChIKeyCNUOTRDDFQNOLK-YHOGCENCSA-N
MW420.44 g/mol
LogP2.47
Rot. Bonds2

About 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one

6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 170630120) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
PubChem CID170630120
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(-c3cc4c(nn3)N(C3CC5C[C@H]6C(N5)[C@@]36F)CC4)cc12
InChIInChI=1S/C23H21FN4O3/c1-10-4-20(30)31-18-9-17(29)14(8-13(10)18)16-5-11-2-3-28(22(11)27-26-16)19-7-12-6-15-21(25-12)23(15,19)24/h4-5,8-9,12,15,19,21,25,29H,2-3,6-7H2,1H3/t12?,15-,19?,21?,23-/m0/s1
InChIKeyCNUOTRDDFQNOLK-YHOGCENCSA-N
XLogP2.47
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.47
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-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one (CID 170630120) is 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-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(C3CC5C[C@H]6C(N5)[C@@]36F)CC4)cc12.
What is the InChIKey of 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is CNUOTRDDFQNOLK-YHOGCENCSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-10-4-20(30)31-18-9-17(29)14(8-13(10)18)16-5-11-2-3-28(22(11)27-26-16)19-7-12-6-15-21(25-12)23(15,19)24/h4-5,8-9,12,15,19,21,25,29H,2-3,6-7H2,1H3/t12?,15-,19?,21?,23-/m0/s1.
What are the key properties of 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one?
6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 420.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(1S,2R)-2-fluoro-6-azatricyclo[3.2.1.02,7]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 170630120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).