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

C18H13F3N4O5 — CID 54757189

IUPAC(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C18H13F3N4O5/c19-18(20,21)30-13-4-1-11(2-5-13)12-3-6-16(22-7-12)29-14-8-24-9-15(25(26)27)23-17(24)28-10-14/h1-7,9,14H,8,10H2/t14-/m0/s1
InChIKeyIBHDWSKLAYZZMC-AWEZNQCLSA-N
MW422.32 g/mol
LogP3.59
Rot. Bonds5

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

(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 54757189) has the molecular formula C18H13F3N4O5 and a molecular weight of 422.32 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID54757189
Molecular FormulaC18H13F3N4O5
Molecular Weight422.32 g/mol
Exact Mass422.08
IUPAC Name(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2
InChIInChI=1S/C18H13F3N4O5/c19-18(20,21)30-13-4-1-11(2-5-13)12-3-6-16(22-7-12)29-14-8-24-9-15(25(26)27)23-17(24)28-10-14/h1-7,9,14H,8,10H2/t14-/m0/s1
InChIKeyIBHDWSKLAYZZMC-AWEZNQCLSA-N
XLogP3.59
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50914370
(6S)-2-nitro-6-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627762
(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50916526
2-methyl-6-nitro-2-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913333
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 25232905
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 156889547
(6S)-6-(5-bromopyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 68545247
N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
CID 156889566
(6S)-2-nitro-N-[[6-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 121404847
6-methoxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 75071587

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 54757189) is (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is IBHDWSKLAYZZMC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13F3N4O5/c19-18(20,21)30-13-4-1-11(2-5-13)12-3-6-16(22-7-12)29-14-8-24-9-15(25(26)27)23-17(24)28-10-14/h1-7,9,14H,8,10H2/t14-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 422.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 54757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).