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

C15H12F3N7O5 — CID 44818126

IUPAC(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1nnn(-c3ccc(OC(F)(F)F)cc3)n1)C2
InChIInChI=1S/C15H12F3N7O5/c16-15(17,18)30-10-3-1-9(2-4-10)24-21-12(20-22-24)8-28-11-5-23-6-13(25(26)27)19-14(23)29-7-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
InChIKeyBMWHXIOSTKATHX-NSHDSACASA-N
MW427.30 g/mol
LogP1.64
Rot. Bonds6

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

(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44818126) has the molecular formula C15H12F3N7O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44818126
Molecular FormulaC15H12F3N7O5
Molecular Weight427.30 g/mol
Exact Mass427.09
IUPAC Name(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1nnn(-c3ccc(OC(F)(F)F)cc3)n1)C2
InChIInChI=1S/C15H12F3N7O5/c16-15(17,18)30-10-3-1-9(2-4-10)24-21-12(20-22-24)8-28-11-5-23-6-13(25(26)27)19-14(23)29-7-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
InChIKeyBMWHXIOSTKATHX-NSHDSACASA-N
XLogP1.64
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
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 (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44818126) is (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1nnn(-c3ccc(OC(F)(F)F)cc3)n1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is BMWHXIOSTKATHX-NSHDSACASA-N. The full InChI is InChI=1S/C15H12F3N7O5/c16-15(17,18)30-10-3-1-9(2-4-10)24-21-12(20-22-24)8-28-11-5-23-6-13(25(26)27)19-14(23)29-7-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 427.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44818126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).