N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide

C21H20N6O2 — CID 67240109

IUPACN-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide
SMILESCCn1c(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-2-26-16-7-4-3-6-14(16)24-21(26)25-19(28)13-8-9-15-17(12-13)27-11-5-10-22-20(29)18(27)23-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,29)(H,24,25,28)
InChIKeyHIWDEEKFVOBEDG-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.79
Rot. Bonds3

About N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide

N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide (PubChem CID 67240109) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide.

Molecular Properties

Compound NameN-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide
PubChem CID67240109
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide
SMILESCCn1c(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-2-26-16-7-4-3-6-14(16)24-21(26)25-19(28)13-8-9-15-17(12-13)27-11-5-10-22-20(29)18(27)23-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,29)(H,24,25,28)
InChIKeyHIWDEEKFVOBEDG-UHFFFAOYSA-N
XLogP2.79
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide?
The IUPAC name of N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide (CID 67240109) is N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide.
What is the SMILES notation for N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide?
The canonical SMILES for N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide is CCn1c(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)nc2ccccc21.
What is the InChIKey of N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide?
The InChIKey is HIWDEEKFVOBEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-26-16-7-4-3-6-14(16)24-21(26)25-19(28)13-8-9-15-17(12-13)27-11-5-10-22-20(29)18(27)23-15/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,22,29)(H,24,25,28).
What are the key properties of N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide?
N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide is sourced from PubChem (CID 67240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).