1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one

C13H14N4O2 — CID 62045249

IUPAC1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2n[nH]c3ccccc23)CCN1
InChIInChI=1S/C13H14N4O2/c18-11-5-7-17(8-6-14-11)13(19)12-9-3-1-2-4-10(9)15-16-12/h1-4H,5-8H2,(H,14,18)(H,15,16)
InChIKeyIEVNBORYFYYQGK-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.52
Rot. Bonds1

About 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one

1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one (PubChem CID 62045249) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
PubChem CID62045249
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2n[nH]c3ccccc23)CCN1
InChIInChI=1S/C13H14N4O2/c18-11-5-7-17(8-6-14-11)13(19)12-9-3-1-2-4-10(9)15-16-12/h1-4H,5-8H2,(H,14,18)(H,15,16)
InChIKeyIEVNBORYFYYQGK-UHFFFAOYSA-N
XLogP0.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509
1-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 71912055
1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 41363693
3-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 170858311
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386
1H-indazol-3-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724811
1H-indazol-3-yl(pyrazolidin-1-yl)methanone
CID 170858238
2-amino-1-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 170858444
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one (CID 62045249) is 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2n[nH]c3ccccc23)CCN1.
What is the InChIKey of 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one?
The InChIKey is IEVNBORYFYYQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-11-5-7-17(8-6-14-11)13(19)12-9-3-1-2-4-10(9)15-16-12/h1-4H,5-8H2,(H,14,18)(H,15,16).
What are the key properties of 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one?
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one has a molecular weight of 258.28 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62045249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).