(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C18H16FN5O5 — CID 54757718

IUPAC(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(F)cc3)cn1)C2
InChIInChI=1S/C18H16FN5O5/c19-14-3-1-12(2-4-14)13-7-20-17(21-8-13)28-6-5-27-15-9-23-10-16(24(25)26)22-18(23)29-11-15/h1-4,7-8,10,15H,5-6,9,11H2/t15-/m0/s1
InChIKeyLGQNLLPXWUAVEF-HNNXBMFYSA-N
MW401.35 g/mol
LogP2.24
Rot. Bonds7

About (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 54757718) has the molecular formula C18H16FN5O5 and a molecular weight of 401.35 g/mol. Its IUPAC name is (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID54757718
Molecular FormulaC18H16FN5O5
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(F)cc3)cn1)C2
InChIInChI=1S/C18H16FN5O5/c19-14-3-1-12(2-4-14)13-7-20-17(21-8-13)28-6-5-27-15-9-23-10-16(24(25)26)22-18(23)29-11-15/h1-4,7-8,10,15H,5-6,9,11H2/t15-/m0/s1
InChIKeyLGQNLLPXWUAVEF-HNNXBMFYSA-N
XLogP2.24
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 54757718) is (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(F)cc3)cn1)C2.
What is the InChIKey of (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is LGQNLLPXWUAVEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16FN5O5/c19-14-3-1-12(2-4-14)13-7-20-17(21-8-13)28-6-5-27-15-9-23-10-16(24(25)26)22-18(23)29-11-15/h1-4,7-8,10,15H,5-6,9,11H2/t15-/m0/s1.
What are the key properties of (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 401.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 54757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).