(6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C23H23F3N6O5 — CID 121404847

About (6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 121404847) has the molecular formula C23H23F3N6O5 and a molecular weight of 520.47 g/mol. Its IUPAC name is (6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
• PubChem CID: 121404847
• Molecular Formula: C23H23F3N6O5
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.17
• IUPAC Name: (6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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(N3CCC(Oc4ccc(OC(F)(F)F)cc4)C3)nc1)C2
• InChI: InChI=1S/C23H23F3N6O5/c24-23(25,26)37-18-4-2-17(3-5-18)36-19-7-8-30(12-19)20-6-1-15(10-28-20)9-27-16-11-31-13-21(32(33)34)29-22(31)35-14-16/h1-6,10,13,16,19,27H,7-9,11-12,14H2/t16-,19?/m0/s1
• InChIKey: YEJGNXWZHCNEBO-UCFFOFKASA-N
• XLogP: 3.29
• TPSA: 116.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 121404847) is (6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-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(N3CCC(Oc4ccc(OC(F)(F)F)cc4)C3)nc1)C2.

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

The InChIKey is YEJGNXWZHCNEBO-UCFFOFKASA-N. The full InChI is InChI=1S/C23H23F3N6O5/c24-23(25,26)37-18-4-2-17(3-5-18)36-19-7-8-30(12-19)20-6-1-15(10-28-20)9-27-16-11-31-13-21(32(33)34)29-22(31)35-14-16/h1-6,10,13,16,19,27H,7-9,11-12,14H2/t16-,19?/m0/s1.

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

(6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 520.47 g/mol, XLogP of 3.29, 8 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-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 121404847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).