formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C16H20N4O3 — CID 11681222

IUPACformic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCN1CC2CCC(C1)N2C(=O)c1n[nH]c2ccccc12.O=CO
InChIInChI=1S/C15H18N4O.CH2O2/c1-18-8-10-6-7-11(9-18)19(10)15(20)14-12-4-2-3-5-13(12)16-17-14;2-1-3/h2-5,10-11H,6-9H2,1H3,(H,16,17);1H,(H,2,3)
InChIKeyXUQCKTUBGHTBJN-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.18
Rot. Bonds1

About formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 11681222) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Nameformic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID11681222
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameformic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCN1CC2CCC(C1)N2C(=O)c1n[nH]c2ccccc12.O=CO
InChIInChI=1S/C15H18N4O.CH2O2/c1-18-8-10-6-7-11(9-18)19(10)15(20)14-12-4-2-3-5-13(12)16-17-14;2-1-3/h2-5,10-11H,6-9H2,1H3,(H,16,17);1H,(H,2,3)
InChIKeyXUQCKTUBGHTBJN-UHFFFAOYSA-N
XLogP1.18
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 11681222) is formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is CN1CC2CCC(C1)N2C(=O)c1n[nH]c2ccccc12.O=CO.
What is the InChIKey of formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is XUQCKTUBGHTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.CH2O2/c1-18-8-10-6-7-11(9-18)19(10)15(20)14-12-4-2-3-5-13(12)16-17-14;2-1-3/h2-5,10-11H,6-9H2,1H3,(H,16,17);1H,(H,2,3).
What are the key properties of formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 11681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).