1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C15H18N4O2 — CID 51074522

IUPAC1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C15H18N4O2/c1-11(20)18-7-4-8-19(10-9-18)15(21)14-12-5-2-3-6-13(12)16-17-14/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)
InChIKeyOTMYOZIJUXFIKL-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.26
Rot. Bonds1

About 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 51074522) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID51074522
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C15H18N4O2/c1-11(20)18-7-4-8-19(10-9-18)15(21)14-12-5-2-3-6-13(12)16-17-14/h2-3,5-6H,4,7-10H2,1H3,(H,16,17)
InChIKeyOTMYOZIJUXFIKL-UHFFFAOYSA-N
XLogP1.26
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 51074522) is 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2n[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is OTMYOZIJUXFIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(20)18-7-4-8-19(10-9-18)15(21)14-12-5-2-3-6-13(12)16-17-14/h2-3,5-6H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 286.33 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 51074522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).