(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C25H26F3N7O4 — CID 121404761

About (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 121404761) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

• Compound Name: (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
• PubChem CID: 121404761
• Molecular Formula: C25H26F3N7O4
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.20
• IUPAC Name: (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
• SMILES: O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(N3CC4CN(c5ccc(OC(F)(F)F)cc5)CC4C3)nc1)C2
• InChI: InChI=1S/C25H26F3N7O4/c26-25(27,28)39-21-4-2-20(3-5-21)32-9-17-11-33(12-18(17)10-32)22-6-1-16(8-30-22)7-29-19-13-34-14-23(35(36)37)31-24(34)38-15-19/h1-6,8,14,17-19,29H,7,9-13,15H2/t17?,18?,19-/m0/s1
• InChIKey: NBBIXYVZCUMRLX-ACBHZAAOSA-N
• XLogP: 3.21
• TPSA: 110.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?

The IUPAC name of (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 121404761) is (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

What is the SMILES notation for (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?

The canonical SMILES for (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(N3CC4CN(c5ccc(OC(F)(F)F)cc5)CC4C3)nc1)C2.

What is the InChIKey of (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?

The InChIKey is NBBIXYVZCUMRLX-ACBHZAAOSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c26-25(27,28)39-21-4-2-20(3-5-21)32-9-17-11-33(12-18(17)10-32)22-6-1-16(8-30-22)7-29-19-13-34-14-23(35(36)37)31-24(34)38-15-19/h1-6,8,14,17-19,29H,7,9-13,15H2/t17?,18?,19-/m0/s1.

What are the key properties of (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?

(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 545.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 121404761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).