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

C21H19F3N4O4 — CID 54757497

IUPAC(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(C(F)(F)F)cn3)cc1)C2
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)16-7-8-18(25-10-16)15-5-3-14(4-6-15)2-1-9-31-17-11-27-12-19(28(29)30)26-20(27)32-13-17/h3-8,10,12,17H,1-2,9,11,13H2/t17-/m0/s1
InChIKeyWPKQVRJCTQJRFF-KRWDZBQOSA-N
MW448.40 g/mol
LogP4.28
Rot. Bonds7

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

(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 54757497) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID54757497
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(C(F)(F)F)cn3)cc1)C2
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)16-7-8-18(25-10-16)15-5-3-14(4-6-15)2-1-9-31-17-11-27-12-19(28(29)30)26-20(27)32-13-17/h3-8,10,12,17H,1-2,9,11,13H2/t17-/m0/s1
InChIKeyWPKQVRJCTQJRFF-KRWDZBQOSA-N
XLogP4.28
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 54757497) is (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(C(F)(F)F)cn3)cc1)C2.
What is the InChIKey of (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is WPKQVRJCTQJRFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)16-7-8-18(25-10-16)15-5-3-14(4-6-15)2-1-9-31-17-11-27-12-19(28(29)30)26-20(27)32-13-17/h3-8,10,12,17H,1-2,9,11,13H2/t17-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 448.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 54757497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).