2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone

C13H14N4O — CID 69289370

IUPAC2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CC2CC1CN2
InChIInChI=1S/C13H14N4O/c18-13(17-7-8-5-9(17)6-14-8)12-10-3-1-2-4-11(10)15-16-12/h1-4,8-9,14H,5-7H2,(H,15,16)
InChIKeyOOCUZWKKVFYFFN-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.75
Rot. Bonds1

About 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone

2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone (PubChem CID 69289370) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone
PubChem CID69289370
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2ccccc12)N1CC2CC1CN2
InChIInChI=1S/C13H14N4O/c18-13(17-7-8-5-9(17)6-14-8)12-10-3-1-2-4-11(10)15-16-12/h1-4,8-9,14H,5-7H2,(H,15,16)
InChIKeyOOCUZWKKVFYFFN-UHFFFAOYSA-N
XLogP0.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 66932254
2,5-diazabicyclo[2.2.2]octan-2-yl(1H-indazol-3-yl)methanone
CID 11161171
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
2,5-diazabicyclo[2.2.1]heptan-2-yl-(1-methylindazol-3-yl)methanone
CID 166081458
(2S)-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151942
7-(1H-indazole-3-carbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094890
[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
2,5-diazabicyclo[2.2.2]octan-2-yl-(5-methoxy-1H-indazol-3-yl)methanone;hydrochloride
CID 11738804
1H-indazol-3-yl-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 11681223
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-indazol-3-yl)methanone
CID 43594809
[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-indazol-3-yl)methanone
CID 72843968

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone?
The IUPAC name of 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone (CID 69289370) is 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone.
What is the SMILES notation for 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone?
The canonical SMILES for 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone is O=C(c1n[nH]c2ccccc12)N1CC2CC1CN2.
What is the InChIKey of 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone?
The InChIKey is OOCUZWKKVFYFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13(17-7-8-5-9(17)6-14-8)12-10-3-1-2-4-11(10)15-16-12/h1-4,8-9,14H,5-7H2,(H,15,16).
What are the key properties of 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone?
2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone has a molecular weight of 242.28 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[2.2.1]heptan-2-yl(1H-indazol-3-yl)methanone is sourced from PubChem (CID 69289370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).