2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H23N7O2 — CID 86937491

IUPAC2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2ccccn2c1=O)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23N7O2/c29-19(9-13-28-21(30)27-12-4-3-8-18(27)24-28)25-10-5-11-26(15-14-25)20-22-16-6-1-2-7-17(16)23-20/h1-4,6-8,12H,5,9-11,13-15H2,(H,22,23)
InChIKeyNOAJRIIFADLMEK-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.50
Rot. Bonds4

About 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 86937491) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID86937491
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2ccccn2c1=O)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23N7O2/c29-19(9-13-28-21(30)27-12-4-3-8-18(27)24-28)25-10-5-11-26(15-14-25)20-22-16-6-1-2-7-17(16)23-20/h1-4,6-8,12H,5,9-11,13-15H2,(H,22,23)
InChIKeyNOAJRIIFADLMEK-UHFFFAOYSA-N
XLogP1.50
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-(3-oxo-3-piperazin-1-ylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62543101
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
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1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56566039
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 86885032
2-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 119487995
2-[3-oxo-3-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95765291
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
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2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 86937491) is 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(CCn1nc2ccccn2c1=O)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NOAJRIIFADLMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c29-19(9-13-28-21(30)27-12-4-3-8-18(27)24-28)25-10-5-11-26(15-14-25)20-22-16-6-1-2-7-17(16)23-20/h1-4,6-8,12H,5,9-11,13-15H2,(H,22,23).
What are the key properties of 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 405.46 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 86937491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).