1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

C21H23N5O2 — CID 122566998

IUPAC1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc(-c3ccc4[nH]nc(N)c4c3)c2)CC1
InChIInChI=1S/C21H23N5O2/c1-14(27)25-8-3-9-26(11-10-25)21(28)17-5-2-4-15(12-17)16-6-7-19-18(13-16)20(22)24-23-19/h2,4-7,12-13H,3,8-11H2,1H3,(H3,22,23,24)
InChIKeyADFOETJIXYDKQD-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.51
Rot. Bonds2

About 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 122566998) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
PubChem CID122566998
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cccc(-c3ccc4[nH]nc(N)c4c3)c2)CC1
InChIInChI=1S/C21H23N5O2/c1-14(27)25-8-3-9-26(11-10-25)21(28)17-5-2-4-15(12-17)16-6-7-19-18(13-16)20(22)24-23-19/h2,4-7,12-13H,3,8-11H2,1H3,(H3,22,23,24)
InChIKeyADFOETJIXYDKQD-UHFFFAOYSA-N
XLogP2.51
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-amino-1H-indazol-5-yl)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 122556465
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone
CID 122557539
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
2-[3-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 119069105
1-[4-[3-(1H-benzimidazol-2-yl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 119063003
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74238732
3-(3-amino-1H-indazol-5-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
CID 122558701
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone (CID 122566998) is 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cccc(-c3ccc4[nH]nc(N)c4c3)c2)CC1.
What is the InChIKey of 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ADFOETJIXYDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14(27)25-8-3-9-26(11-10-25)21(28)17-5-2-4-15(12-17)16-6-7-19-18(13-16)20(22)24-23-19/h2,4-7,12-13H,3,8-11H2,1H3,(H3,22,23,24).
What are the key properties of 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 377.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-amino-1H-indazol-5-yl)benzoyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 122566998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).