N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide

C28H31F2N9O5 — CID 167514802

About N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide

N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide (PubChem CID 167514802) has the molecular formula C28H31F2N9O5 and a molecular weight of 611.61 g/mol. Its IUPAC name is N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide
• PubChem CID: 167514802
• Molecular Formula: C28H31F2N9O5
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide
• SMILES: CC(=O)N(C)CCn1nnc2c(F)c3c(c(F)c21)CC(CN1CCC2(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O2)C3
• InChI: InChI=1S/C28H31F2N9O5/c1-15(40)36(2)7-8-39-24-22(30)18-10-16(9-17(18)21(29)23(24)34-35-39)12-37-5-3-28(4-6-37)14-38(27(42)44-28)19-11-31-26-25(32-19)33-20(41)13-43-26/h11,16H,3-10,12-14H2,1-2H3,(H,32,33,41)
• InChIKey: GJLIXIPWPUMTHJ-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 147.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide?

The IUPAC name of N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide (CID 167514802) is N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide.

What is the SMILES notation for N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide?

The canonical SMILES for N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCn1nnc2c(F)c3c(c(F)c21)CC(CN1CCC2(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O2)C3.

What is the InChIKey of N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide?

The InChIKey is GJLIXIPWPUMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O5/c1-15(40)36(2)7-8-39-24-22(30)18-10-16(9-17(18)21(29)23(24)34-35-39)12-37-5-3-28(4-6-37)14-38(27(42)44-28)19-11-31-26-25(32-19)33-20(41)13-43-26/h11,16H,3-10,12-14H2,1-2H3,(H,32,33,41).

What are the key properties of N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide?

N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide has a molecular weight of 611.61 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,8-difluoro-6-[[2-oxo-3-(3-oxo-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 167514802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).