N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

C21H19N5O2 — CID 53246814

IUPACN-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)[nH]c2c1
InChIInChI=1S/C21H19N5O2/c1-12-3-6-15-16(9-12)24-21(23-15)25-19(27)14-5-4-13-10-18-20(28)22-7-2-8-26(18)17(13)11-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyULMVWXOBBULOQQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.21
Rot. Bonds2

About N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide

N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 53246814) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID53246814
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)[nH]c2c1
InChIInChI=1S/C21H19N5O2/c1-12-3-6-15-16(9-12)24-21(23-15)25-19(27)14-5-4-13-10-18-20(28)22-7-2-8-26(18)17(13)11-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyULMVWXOBBULOQQ-UHFFFAOYSA-N
XLogP3.21
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 53246814) is N-(6-methyl-1H-benzimidazol-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-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is Cc1ccc2nc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)[nH]c2c1.
What is the InChIKey of N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is ULMVWXOBBULOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12-3-6-15-16(9-12)24-21(23-15)25-19(27)14-5-4-13-10-18-20(28)22-7-2-8-26(18)17(13)11-14/h3-6,9-11H,2,7-8H2,1H3,(H,22,28)(H2,23,24,25,27).
What are the key properties of N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(6-methyl-1H-benzimidazol-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 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1H-benzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 53246814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).