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

C15H12F3N7O4 — CID 44818124

IUPAC(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)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(C(F)(F)F)cc3)n1)C2
InChIInChI=1S/C15H12F3N7O4/c16-15(17,18)9-1-3-10(4-2-9)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
InChIKeyZSZDASYUGWJWOH-NSHDSACASA-N
MW411.30 g/mol
LogP1.76
Rot. Bonds5

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

(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44818124) has the molecular formula C15H12F3N7O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[2-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44818124
Molecular FormulaC15H12F3N7O4
Molecular Weight411.30 g/mol
Exact Mass411.09
IUPAC Name(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)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(C(F)(F)F)cc3)n1)C2
InChIInChI=1S/C15H12F3N7O4/c16-15(17,18)9-1-3-10(4-2-9)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
InChIKeyZSZDASYUGWJWOH-NSHDSACASA-N
XLogP1.76
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44818124) is (6S)-2-nitro-6-[[2-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)cc3)n1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is ZSZDASYUGWJWOH-NSHDSACASA-N. The full InChI is InChI=1S/C15H12F3N7O4/c16-15(17,18)9-1-3-10(4-2-9)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-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 411.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44818124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).