2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide

C27H27F2N5O3 — CID 15841081

About 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide

2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide (PubChem CID 15841081) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide
• PubChem CID: 15841081
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide
• SMILES: NC(=O)CN1CCn2c(c(CCN3CCC(c4noc5cc(F)ccc45)CC3)c3ccc(F)cc32)C1=O
• InChI: InChI=1S/C27H27F2N5O3/c28-17-1-3-19-20(26-27(36)33(15-24(30)35)11-12-34(26)22(19)13-17)7-10-32-8-5-16(6-9-32)25-21-4-2-18(29)14-23(21)37-31-25/h1-4,13-14,16H,5-12,15H2,(H2,30,35)
• InChIKey: IJNGZIGCQHDKAP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide?

The IUPAC name of 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide (CID 15841081) is 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide.

What is the SMILES notation for 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide?

The canonical SMILES for 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide is NC(=O)CN1CCn2c(c(CCN3CCC(c4noc5cc(F)ccc45)CC3)c3ccc(F)cc32)C1=O.

What is the InChIKey of 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide?

The InChIKey is IJNGZIGCQHDKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c28-17-1-3-19-20(26-27(36)33(15-24(30)35)11-12-34(26)22(19)13-17)7-10-32-8-5-16(6-9-32)25-21-4-2-18(29)14-23(21)37-31-25/h1-4,13-14,16H,5-12,15H2,(H2,30,35).

What are the key properties of 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide?

2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide has a molecular weight of 507.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-10-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]acetamide is sourced from PubChem (CID 15841081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).