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

C21H19F3N4O5 — CID 25233071

IUPAC(6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C21H19F3N4O5/c22-21(23,24)33-18-7-3-15(4-8-18)12-31-17-5-1-14(2-6-17)9-25-16-10-27-11-19(28(29)30)26-20(27)32-13-16/h1-8,11,16,25H,9-10,12-13H2/t16-/m0/s1
InChIKeyKGGDRDWVGSUXKG-INIZCTEOSA-N
MW464.40 g/mol
LogP3.82
Rot. Bonds8

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

(6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233071) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233071
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC Name(6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C21H19F3N4O5/c22-21(23,24)33-18-7-3-15(4-8-18)12-31-17-5-1-14(2-6-17)9-25-16-10-27-11-19(28(29)30)26-20(27)32-13-16/h1-8,11,16,25H,9-10,12-13H2/t16-/m0/s1
InChIKeyKGGDRDWVGSUXKG-INIZCTEOSA-N
XLogP3.82
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233071) is (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is KGGDRDWVGSUXKG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c22-21(23,24)33-18-7-3-15(4-8-18)12-31-17-5-1-14(2-6-17)9-25-16-10-27-11-19(28(29)30)26-20(27)32-13-16/h1-8,11,16,25H,9-10,12-13H2/t16-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 464.40 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).