6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

C29H33F2N9O4 — CID 167514899

About 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one

6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (PubChem CID 167514899) has the molecular formula C29H33F2N9O4 and a molecular weight of 609.64 g/mol. Its IUPAC name is 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
• PubChem CID: 167514899
• Molecular Formula: C29H33F2N9O4
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.26
• IUPAC Name: 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one
• SMILES: CN[C@H]1CN[C@H](c2nc3c(F)c4c(c(F)c3[nH]2)CC(CN2CCC3(CC2)CN(c2cnc5c(n2)NC(=O)CO5)C(=O)O3)C4)C1
• InChI: InChI=1S/C29H33F2N9O4/c1-32-15-8-18(33-9-15)25-37-23-21(30)16-6-14(7-17(16)22(31)24(23)38-25)11-39-4-2-29(3-5-39)13-40(28(42)44-29)19-10-34-27-26(35-19)36-20(41)12-43-27/h10,14-15,18,32-33H,2-9,11-13H2,1H3,(H,37,38)(H,35,36,41)/t15-,18+/m1/s1
• InChIKey: HKLQNWIEMYXPPH-QAPCUYQASA-N
• XLogP: 1.79
• TPSA: 149.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?

The IUPAC name of 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one (CID 167514899) is 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is CN[C@H]1CN[C@H](c2nc3c(F)c4c(c(F)c3[nH]2)CC(CN2CCC3(CC2)CN(c2cnc5c(n2)NC(=O)CO5)C(=O)O3)C4)C1.

What is the InChIKey of 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?

The InChIKey is HKLQNWIEMYXPPH-QAPCUYQASA-N. The full InChI is InChI=1S/C29H33F2N9O4/c1-32-15-8-18(33-9-15)25-37-23-21(30)16-6-14(7-17(16)22(31)24(23)38-25)11-39-4-2-29(3-5-39)13-40(28(42)44-29)19-10-34-27-26(35-19)36-20(41)12-43-27/h10,14-15,18,32-33H,2-9,11-13H2,1H3,(H,37,38)(H,35,36,41)/t15-,18+/m1/s1.

What are the key properties of 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one?

6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one has a molecular weight of 609.64 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[[4,8-difluoro-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-6-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-4H-pyrazino[2,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 167514899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).