5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride

C26H28ClF3N6O7 — CID 161121307

IUPAC5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESC1=COc2nccn2C1.Cl.O=C(O)C(F)(F)F.O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(C3=CCNCC3)cc1)CC2
InChIInChI=1S/C18H20N4O4.C6H6N2O.C2HF3O2.ClH/c23-22(24)17-11-21-10-7-16(26-18(21)20-17)12-25-15-3-1-13(2-4-15)14-5-8-19-9-6-14;1-3-8-4-2-7-6(8)9-5-1;3-2(4,5)1(6)7;/h1-5,11,16,19H,6-10,12H2;1-2,4-5H,3H2;(H,6,7);1H/t16-;;;/m1.../s1
InChIKeyRCUFKLIQLHHXES-UFRNLTNDSA-N
MW628.99 g/mol
LogP4.24
Rot. Bonds5

About 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride

5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 161121307) has the molecular formula C26H28ClF3N6O7 and a molecular weight of 628.99 g/mol. Its IUPAC name is 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID161121307
Molecular FormulaC26H28ClF3N6O7
Molecular Weight628.99 g/mol
Exact Mass628.17
IUPAC Name5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride
SMILESC1=COc2nccn2C1.Cl.O=C(O)C(F)(F)F.O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(C3=CCNCC3)cc1)CC2
InChIInChI=1S/C18H20N4O4.C6H6N2O.C2HF3O2.ClH/c23-22(24)17-11-21-10-7-16(26-18(21)20-17)12-25-15-3-1-13(2-4-15)14-5-8-19-9-6-14;1-3-8-4-2-7-6(8)9-5-1;3-2(4,5)1(6)7;/h1-5,11,16,19H,6-10,12H2;1-2,4-5H,3H2;(H,6,7);1H/t16-;;;/m1.../s1
InChIKeyRCUFKLIQLHHXES-UFRNLTNDSA-N
XLogP4.24
TPSA155.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.99
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride (CID 161121307) is 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride is C1=COc2nccn2C1.Cl.O=C(O)C(F)(F)F.O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(C3=CCNCC3)cc1)CC2.
What is the InChIKey of 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is RCUFKLIQLHHXES-UFRNLTNDSA-N. The full InChI is InChI=1S/C18H20N4O4.C6H6N2O.C2HF3O2.ClH/c23-22(24)17-11-21-10-7-16(26-18(21)20-17)12-25-15-3-1-13(2-4-15)14-5-8-19-9-6-14;1-3-8-4-2-7-6(8)9-5-1;3-2(4,5)1(6)7;/h1-5,11,16,19H,6-10,12H2;1-2,4-5H,3H2;(H,6,7);1H/t16-;;;/m1.../s1.
What are the key properties of 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride?
5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 628.99 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-imidazo[2,1-b][1,3]oxazine;(7R)-2-nitro-7-[[4-(1,2,3,6-tetrahydropyridin-4-yl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 161121307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).