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

C19H14F4N4O4 — CID 50916529

IUPAC(6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)nc3)cc1F)C2
InChIInChI=1S/C19H14F4N4O4/c20-15-5-11(12-3-4-16(24-6-12)19(21,22)23)1-2-13(15)9-30-14-7-26-8-17(27(28)29)25-18(26)31-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeySSMOYRIVMMBRLN-AWEZNQCLSA-N
MW438.34 g/mol
LogP3.99
Rot. Bonds5

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

(6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 50916529) has the molecular formula C19H14F4N4O4 and a molecular weight of 438.34 g/mol. Its IUPAC name is (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID50916529
Molecular FormulaC19H14F4N4O4
Molecular Weight438.34 g/mol
Exact Mass438.10
IUPAC Name(6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)nc3)cc1F)C2
InChIInChI=1S/C19H14F4N4O4/c20-15-5-11(12-3-4-16(24-6-12)19(21,22)23)1-2-13(15)9-30-14-7-26-8-17(27(28)29)25-18(26)31-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeySSMOYRIVMMBRLN-AWEZNQCLSA-N
XLogP3.99
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.99
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-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 50916529) is (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)nc3)cc1F)C2.
What is the InChIKey of (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is SSMOYRIVMMBRLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H14F4N4O4/c20-15-5-11(12-3-4-16(24-6-12)19(21,22)23)1-2-13(15)9-30-14-7-26-8-17(27(28)29)25-18(26)31-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1.
What are the key properties of (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 438.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-fluoro-4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).