4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

C23H29N5O3 — CID 169236499

IUPAC4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
SMILESCn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2CCCOC(C)(C)C2)c1=O
InChIInChI=1S/C23H29N5O3/c1-22(2)14-28(10-5-11-30-22)19-13-18(26-27(4)21(19)29)20-16-12-15(31-23(3)8-9-23)6-7-17(16)24-25-20/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,25)
InChIKeyNSPJQQISNJMTLF-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.26
Rot. Bonds4

About 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one

4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (PubChem CID 169236499) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
PubChem CID169236499
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
SMILESCn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2CCCOC(C)(C)C2)c1=O
InChIInChI=1S/C23H29N5O3/c1-22(2)14-28(10-5-11-30-22)19-13-18(26-27(4)21(19)29)20-16-12-15(31-23(3)8-9-23)6-7-17(16)24-25-20/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,25)
InChIKeyNSPJQQISNJMTLF-UHFFFAOYSA-N
XLogP3.26
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4R)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
CID 169236509
4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
CID 169236283
4-[(7R)-7-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one
CID 169236529
ethane;5-(1-methylcyclopropyl)oxy-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazole;molecular hydrogen;hydrofluoride
CID 144694928
2-methyl-7-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 90398437
2-methyl-8-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 78324899
5-(1-methylcyclopropyl)oxy-3-[6-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazole
CID 165137321
5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole
CID 78321211
5-(1-methylcyclopropyl)oxy-3-[6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-1H-indazole
CID 165136680
5-(1-methylcyclopropyl)oxy-3-[6-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]-1H-indazole
CID 90398252
3-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-indazole
CID 90398232
4-morpholin-4-yl-6-(5-propan-2-yloxy-1H-indazol-3-yl)-2-(trifluoromethyl)pyridazin-3-one
CID 169236234

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?
The IUPAC name of 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one (CID 169236499) is 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one.
What is the SMILES notation for 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?
The canonical SMILES for 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is Cn1nc(-c2n[nH]c3ccc(OC4(C)CC4)cc23)cc(N2CCCOC(C)(C)C2)c1=O.
What is the InChIKey of 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?
The InChIKey is NSPJQQISNJMTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-22(2)14-28(10-5-11-30-22)19-13-18(26-27(4)21(19)29)20-16-12-15(31-23(3)8-9-23)6-7-17(16)24-25-20/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,24,25).
What are the key properties of 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one?
4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one has a molecular weight of 423.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,4-oxazepan-4-yl)-2-methyl-6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyridazin-3-one is sourced from PubChem (CID 169236499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).