azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C21H31N5O2 — CID 45162911

About azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45162911) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
• PubChem CID: 45162911
• Molecular Formula: C21H31N5O2
• Molecular Weight: 385.51 g/mol
• Exact Mass: 385.25
• IUPAC Name: azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
• SMILES: Cc1cc(CN(C)C2CCc3c(c(C(=O)N4CCCCCC4)nn3C)C2)on1
• InChI: InChI=1S/C21H31N5O2/c1-15-12-17(28-23-15)14-24(2)16-8-9-19-18(13-16)20(22-25(19)3)21(27)26-10-6-4-5-7-11-26/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: BLDKTEKFGASRCG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The IUPAC name of azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45162911) is azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

What is the SMILES notation for azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The canonical SMILES for azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is Cc1cc(CN(C)C2CCc3c(c(C(=O)N4CCCCCC4)nn3C)C2)on1.

What is the InChIKey of azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The InChIKey is BLDKTEKFGASRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15-12-17(28-23-15)14-24(2)16-8-9-19-18(13-16)20(22-25(19)3)21(27)26-10-6-4-5-7-11-26/h12,16H,4-11,13-14H2,1-3H3.

What are the key properties of azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?

azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 385.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[1-methyl-5-[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45162911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).