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

C21H19N5O2 — CID 53246940

IUPACN-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3n21
InChIInChI=1S/C21H19N5O2/c1-12-8-9-22-20(28)18-10-13-6-7-14(11-17(13)26(12)18)19(27)25-21-23-15-4-2-3-5-16(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyBMPLTNNXXFVKEU-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.46
Rot. Bonds2

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

N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (PubChem CID 53246940) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
PubChem CID53246940
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
SMILESCC1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3n21
InChIInChI=1S/C21H19N5O2/c1-12-8-9-22-20(28)18-10-13-6-7-14(11-17(13)26(12)18)19(27)25-21-23-15-4-2-3-5-16(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,22,28)(H2,23,24,25,27)
InChIKeyBMPLTNNXXFVKEU-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide (CID 53246940) is N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is CC1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3n21.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
The InChIKey is BMPLTNNXXFVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-12-8-9-22-20(28)18-10-13-6-7-14(11-17(13)26(12)18)19(27)25-21-23-15-4-2-3-5-16(15)24-21/h2-7,10-12H,8-9H2,1H3,(H,22,28)(H2,23,24,25,27).
What are the key properties of N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide?
N-(1H-benzimidazol-2-yl)-5-methyl-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 3.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide is sourced from PubChem (CID 53246940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).