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

C16H17F3N4O4 — CID 53327586

IUPAC(6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4/c1-2-13-12(8-22-9-14(23(24)25)21-15(22)26-13)20-7-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12-13,20H,2,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyQUMQKEVIGLONFT-STQMWFEESA-N
MW386.33 g/mol
LogP3.02
Rot. Bonds6

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

(6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 53327586) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is (6S,7S)-7-ethyl-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,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID53327586
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name(6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESCC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N4O4/c1-2-13-12(8-22-9-14(23(24)25)21-15(22)26-13)20-7-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12-13,20H,2,7-8H2,1H3/t12-,13-/m0/s1
InChIKeyQUMQKEVIGLONFT-STQMWFEESA-N
XLogP3.02
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
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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Related Compounds

1-[(7R)-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 162601716
(6S,7S)-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 53327479
(6S,7S)-7-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-ol
CID 67323574
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
(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-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 121404761
2-nitro-7-[2-[[4-(trifluoromethoxy)phenyl]methoxy]ethyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 142731446
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 25232905
(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
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
(6S)-2-nitro-6-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627762

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-ethyl-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,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 53327586) is (6S,7S)-7-ethyl-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,7S)-7-ethyl-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,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is CC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is QUMQKEVIGLONFT-STQMWFEESA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-2-13-12(8-22-9-14(23(24)25)21-15(22)26-13)20-7-10-3-5-11(6-4-10)27-16(17,18)19/h3-6,9,12-13,20H,2,7-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S,7S)-7-ethyl-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 386.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-ethyl-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 53327586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).