(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide

C21H24N4O — CID 129347182

About (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide

(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide (PubChem CID 129347182) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
• PubChem CID: 129347182
• Molecular Formula: C21H24N4O
• Molecular Weight: 348.45 g/mol
• Exact Mass: 348.20
• IUPAC Name: (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide
• SMILES: N#C[C@]1(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)CC12CCCC2
• InChI: InChI=1S/C21H24N4O/c22-14-21(13-20(21)9-3-4-10-20)19(26)23-15-7-8-17-16(12-15)24-18-6-2-1-5-11-25(17)18/h7-8,12H,1-6,9-11,13H2,(H,23,26)/t21-/m0/s1
• InChIKey: QUCQXGGYCLKTIJ-NRFANRHFSA-N
• XLogP: 4.18
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.45
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide (CID 129347182) is (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide is N#C[C@]1(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)CC12CCCC2.

What is the InChIKey of (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide?

The InChIKey is QUCQXGGYCLKTIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O/c22-14-21(13-20(21)9-3-4-10-20)19(26)23-15-7-8-17-16(12-15)24-18-6-2-1-5-11-25(17)18/h7-8,12H,1-6,9-11,13H2,(H,23,26)/t21-/m0/s1.

What are the key properties of (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide?

(2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyano-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)spiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 129347182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).