3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one

C21H21N7O2 — CID 162628970

IUPAC3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one
SMILESO=C(CCn1c(=O)[nH]c2ccccc21)N1CCc2nc(-c3cccnc3)nn2CC1
InChIInChI=1S/C21H21N7O2/c29-19(8-11-27-17-6-2-1-5-16(17)23-21(27)30)26-10-7-18-24-20(25-28(18)13-12-26)15-4-3-9-22-14-15/h1-6,9,14H,7-8,10-13H2,(H,23,30)
InChIKeyWHEYCBONDTVSEZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.46
Rot. Bonds4

About 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one

3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one (PubChem CID 162628970) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one
PubChem CID162628970
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one
SMILESO=C(CCn1c(=O)[nH]c2ccccc21)N1CCc2nc(-c3cccnc3)nn2CC1
InChIInChI=1S/C21H21N7O2/c29-19(8-11-27-17-6-2-1-5-16(17)23-21(27)30)26-10-7-18-24-20(25-28(18)13-12-26)15-4-3-9-22-14-15/h1-6,9,14H,7-8,10-13H2,(H,23,30)
InChIKeyWHEYCBONDTVSEZ-UHFFFAOYSA-N
XLogP1.46
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[3-oxo-3-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]-1H-benzimidazol-2-one
CID 170504907
3-[3-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 91797624
3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 99998541
2,4-dimethyl-5-[2-oxo-2-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)ethyl]-1H-pyrimidin-6-one
CID 163312730
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617838
3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 70772986
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
(5S)-3-methyl-9-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99970275
1-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]quinazoline-2,4-dione
CID 24545134
1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 25392952
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 157015807
(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094676

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one (CID 162628970) is 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one is O=C(CCn1c(=O)[nH]c2ccccc21)N1CCc2nc(-c3cccnc3)nn2CC1.
What is the InChIKey of 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one?
The InChIKey is WHEYCBONDTVSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c29-19(8-11-27-17-6-2-1-5-16(17)23-21(27)30)26-10-7-18-24-20(25-28(18)13-12-26)15-4-3-9-22-14-15/h1-6,9,14H,7-8,10-13H2,(H,23,30).
What are the key properties of 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one?
3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one has a molecular weight of 403.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 162628970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).