7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

C23H26FN3O3 — CID 174042921

IUPAC7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCC1CC[C@@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)ccc4cc3O)nn2)C1
InChIInChI=1S/C23H26FN3O3/c1-13-4-5-14(2)22(24)20(10-13)30-21-7-6-18(25-26-21)17-12-16-15(11-19(17)28)8-9-27(3)23(16)29/h6-9,11-14,20,22,28H,4-5,10H2,1-3H3/t13?,14-,20-,22+/m1/s1
InChIKeyXHNDSRFUFIZXFX-DIIUIIOCSA-N
MW411.48 g/mol
LogP4.24
Rot. Bonds3

About 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (PubChem CID 174042921) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
PubChem CID174042921
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCC1CC[C@@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)ccc4cc3O)nn2)C1
InChIInChI=1S/C23H26FN3O3/c1-13-4-5-14(2)22(24)20(10-13)30-21-7-6-18(25-26-21)17-12-16-15(11-19(17)28)8-9-27(3)23(16)29/h6-9,11-14,20,22,28H,4-5,10H2,1-3H3/t13?,14-,20-,22+/m1/s1
InChIKeyXHNDSRFUFIZXFX-DIIUIIOCSA-N
XLogP4.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (CID 174042921) is 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is CC1CC[C@@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)ccc4cc3O)nn2)C1.
What is the InChIKey of 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is XHNDSRFUFIZXFX-DIIUIIOCSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-13-4-5-14(2)22(24)20(10-13)30-21-7-6-18(25-26-21)17-12-16-15(11-19(17)28)8-9-27(3)23(16)29/h6-9,11-14,20,22,28H,4-5,10H2,1-3H3/t13?,14-,20-,22+/m1/s1.
What are the key properties of 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 411.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(1R,2S,3R)-2-fluoro-3,6-dimethylcycloheptyl]oxypyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 174042921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).