(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C20H15F4N3O5 — CID 44627338

IUPAC(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc1)C2
InChIInChI=1S/C20H15F4N3O5/c21-16-7-14(5-6-17(16)32-20(22,23)24)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1
InChIKeyDYXLDHDTFUSQMO-HNNXBMFYSA-N
MW453.35 g/mol
LogP4.47
Rot. Bonds6

About (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44627338) has the molecular formula C20H15F4N3O5 and a molecular weight of 453.35 g/mol. Its IUPAC name is (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44627338
Molecular FormulaC20H15F4N3O5
Molecular Weight453.35 g/mol
Exact Mass453.09
IUPAC Name(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc1)C2
InChIInChI=1S/C20H15F4N3O5/c21-16-7-14(5-6-17(16)32-20(22,23)24)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1
InChIKeyDYXLDHDTFUSQMO-HNNXBMFYSA-N
XLogP4.47
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44627338) is (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc1)C2.
What is the InChIKey of (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is DYXLDHDTFUSQMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15F4N3O5/c21-16-7-14(5-6-17(16)32-20(22,23)24)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m0/s1.
What are the key properties of (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 453.35 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44627338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).