6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one

C24H28FN3O3 — CID 174042922

IUPAC6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
SMILESCC1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)ccn(C)c4cc3O)nn2)C1
InChIInChI=1S/C24H28FN3O3/c1-14-5-4-6-15(2)24(25)22(11-14)31-23-8-7-18(26-27-23)16-12-17-19(13-21(16)30)28(3)10-9-20(17)29/h7-10,12-15,22,24,30H,4-6,11H2,1-3H3/t14?,15-,22+,24-/m0/s1
InChIKeyATNVXDWISNPKOZ-NVWUDMSWSA-N
MW425.50 g/mol
LogP4.63
Rot. Bonds3

About 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one

6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one (PubChem CID 174042922) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one.

Molecular Properties

Compound Name6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
PubChem CID174042922
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
SMILESCC1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)ccn(C)c4cc3O)nn2)C1
InChIInChI=1S/C24H28FN3O3/c1-14-5-4-6-15(2)24(25)22(11-14)31-23-8-7-18(26-27-23)16-12-17-19(13-21(16)30)28(3)10-9-20(17)29/h7-10,12-15,22,24,30H,4-6,11H2,1-3H3/t14?,15-,22+,24-/m0/s1
InChIKeyATNVXDWISNPKOZ-NVWUDMSWSA-N
XLogP4.63
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The IUPAC name of 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one (CID 174042922) is 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one.
What is the SMILES notation for 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The canonical SMILES for 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one is CC1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)ccn(C)c4cc3O)nn2)C1.
What is the InChIKey of 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The InChIKey is ATNVXDWISNPKOZ-NVWUDMSWSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-14-5-4-6-15(2)24(25)22(11-14)31-23-8-7-18(26-27-23)16-12-17-19(13-21(16)30)28(3)10-9-20(17)29/h7-10,12-15,22,24,30H,4-6,11H2,1-3H3/t14?,15-,22+,24-/m0/s1.
What are the key properties of 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one has a molecular weight of 425.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1R,2S,3S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one is sourced from PubChem (CID 174042922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).