1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one

C18H22N4O3 — CID 171674633

IUPAC1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2CN(C(=O)c3cccc4[nH]ncc34)CC(C1)O2
InChIInChI=1S/C18H22N4O3/c1-11(2)17(23)21-7-12-9-22(10-13(8-21)25-12)18(24)14-4-3-5-16-15(14)6-19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyNXRIJVDMSVWPCT-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.27
Rot. Bonds2

About 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one

1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one (PubChem CID 171674633) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one
PubChem CID171674633
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC2CN(C(=O)c3cccc4[nH]ncc34)CC(C1)O2
InChIInChI=1S/C18H22N4O3/c1-11(2)17(23)21-7-12-9-22(10-13(8-21)25-12)18(24)14-4-3-5-16-15(14)6-19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,20)
InChIKeyNXRIJVDMSVWPCT-UHFFFAOYSA-N
XLogP1.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-indazol-4-yl-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 51090766
[4-(3-hydroxyphenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166229211
1H-indazol-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 166207032
[4-(2-hydroxyethyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 110468728
7-amino-2-(1H-indazole-4-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 166242481
1H-indazol-4-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 166207018
(3R)-1-(1H-indazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 129469253
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-4-yl)methanone
CID 172656215
1-[9-(1H-indazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethanone
CID 171674639
1,4-diazabicyclo[3.2.2]nonan-4-yl(1H-indazol-4-yl)methanone
CID 11514570
[4-(4-chlorophenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166189721
[(2S)-2-[2-(dimethylamino)pyrimidin-4-yl]morpholin-4-yl]-(1H-indazol-4-yl)methanone
CID 129478452

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one (CID 171674633) is 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2CN(C(=O)c3cccc4[nH]ncc34)CC(C1)O2.
What is the InChIKey of 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one?
The InChIKey is NXRIJVDMSVWPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(2)17(23)21-7-12-9-22(10-13(8-21)25-12)18(24)14-4-3-5-16-15(14)6-19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one?
1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one has a molecular weight of 342.40 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1H-indazole-4-carbonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).