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

C23H27FN4O3 — CID 174042947

IUPAC6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESC[C@H]1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)cnc4cc3O)nn2)C1
InChIInChI=1S/C23H27FN4O3/c1-13-5-4-6-14(2)22(24)20(9-13)31-21-8-7-17(26-27-21)15-10-16-18(11-19(15)29)25-12-28(3)23(16)30/h7-8,10-14,20,22,29H,4-6,9H2,1-3H3/t13-,14-,20+,22-/m0/s1
InChIKeyLRCYCMIJAZLDQT-COYFIRLBSA-N
MW426.49 g/mol
LogP4.03
Rot. Bonds3

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

6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (PubChem CID 174042947) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
PubChem CID174042947
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one
SMILESC[C@H]1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)cnc4cc3O)nn2)C1
InChIInChI=1S/C23H27FN4O3/c1-13-5-4-6-14(2)22(24)20(9-13)31-21-8-7-17(26-27-21)15-10-16-18(11-19(15)29)25-12-28(3)23(16)30/h7-8,10-14,20,22,29H,4-6,9H2,1-3H3/t13-,14-,20+,22-/m0/s1
InChIKeyLRCYCMIJAZLDQT-COYFIRLBSA-N
XLogP4.03
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The IUPAC name of 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one (CID 174042947) is 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one.
What is the SMILES notation for 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The canonical SMILES for 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is C[C@H]1CCC[C@H](C)[C@H](F)[C@H](Oc2ccc(-c3cc4c(=O)n(C)cnc4cc3O)nn2)C1.
What is the InChIKey of 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
The InChIKey is LRCYCMIJAZLDQT-COYFIRLBSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-13-5-4-6-14(2)22(24)20(9-13)31-21-8-7-17(26-27-21)15-10-16-18(11-19(15)29)25-12-28(3)23(16)30/h7-8,10-14,20,22,29H,4-6,9H2,1-3H3/t13-,14-,20+,22-/m0/s1.
What are the key properties of 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one?
6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one has a molecular weight of 426.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1R,2S,3S,7S)-2-fluoro-3,7-dimethylcyclooctyl]oxypyridazin-3-yl]-7-hydroxy-3-methylquinazolin-4-one is sourced from PubChem (CID 174042947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).