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

C21H19N5O2 — CID 56834880

IUPACN-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyWIICYVHPNFINMO-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.91
Rot. Bonds2

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

N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 56834880) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID56834880
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21
InChIInChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyWIICYVHPNFINMO-UHFFFAOYSA-N
XLogP2.91
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 56834880) is N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is Cn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21.
What is the InChIKey of N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is WIICYVHPNFINMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-25-16-6-3-2-5-15(16)23-21(25)24-19(27)14-8-7-13-11-18-20(28)22-9-4-10-26(18)17(13)12-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 56834880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).