8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one

C16H17N3O3 — CID 167758594

IUPAC8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1
InChIInChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3
InChIKeyVZTUCUMQKQELSO-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.24
Rot. Bonds2

About 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one

8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one (PubChem CID 167758594) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
PubChem CID167758594
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one
SMILESCOc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1
InChIInChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3
InChIKeyVZTUCUMQKQELSO-UHFFFAOYSA-N
XLogP2.24
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-[(3R)-oxan-3-yl]pyridazin-3-one
CID 86335303
4-chloro-5-methoxy-2-[(3S)-oxan-3-yl]pyridazin-3-one
CID 86335249
7-bromo-5-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-3-yl)pyrazolo[4,5-c]quinolin-4-one
CID 89495074
6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 138679493
6-methoxy-3-[2-(oxan-3-yl)ethyl]quinazolin-4-one
CID 131924703
N-(2,4-dimethoxyphenyl)-2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135550942
5-[(4-methoxyphenyl)methyl]-6-methyl-1-(oxetan-3-yl)pyrazolo[4,5-c]pyridin-4-one
CID 131984798
7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 21216832
6-methoxy-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261267
6-methoxy-3-pyridin-3-yl-1H-quinazoline-2,4-dione
CID 117261312
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135908590
6-methoxy-3-[[4-(oxan-3-yl)triazol-1-yl]methyl]-1H-quinolin-2-one
CID 167805470

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The IUPAC name of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one (CID 167758594) is 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one is COc1ccc2[nH]c3c(=O)n(C4CCCOC4)ncc3c2c1.
What is the InChIKey of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
The InChIKey is VZTUCUMQKQELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-11-4-5-14-12(7-11)13-8-17-19(16(20)15(13)18-14)10-3-2-6-22-9-10/h4-5,7-8,10,18H,2-3,6,9H2,1H3.
What are the key properties of 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one?
8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one has a molecular weight of 299.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(oxan-3-yl)-5H-pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 167758594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).