(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

C15H15F3N4O4 — CID 53466340

IUPAC(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C15H15F3N4O4/c1-20(6-10-2-4-12(5-3-10)26-15(16,17)18)11-7-21-8-13(22(23)24)19-14(21)25-9-11/h2-5,8,11H,6-7,9H2,1H3/t11-/m0/s1
InChIKeyBBUAJZCGCWJTBK-NSHDSACASA-N
MW372.30 g/mol
LogP2.58
Rot. Bonds5

About (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine

(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 53466340) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID53466340
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C15H15F3N4O4/c1-20(6-10-2-4-12(5-3-10)26-15(16,17)18)11-7-21-8-13(22(23)24)19-14(21)25-9-11/h2-5,8,11H,6-7,9H2,1H3/t11-/m0/s1
InChIKeyBBUAJZCGCWJTBK-NSHDSACASA-N
XLogP2.58
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 53466340) is (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is CN(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is BBUAJZCGCWJTBK-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-20(6-10-2-4-12(5-3-10)26-15(16,17)18)11-7-21-8-13(22(23)24)19-14(21)25-9-11/h2-5,8,11H,6-7,9H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 372.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-methyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 53466340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).