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

C17H19F3N4O4 — CID 162601716

IUPAC1-[(7R)-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESCC[C@H]1Oc2nc([N+](=O)[O-])cn2CC1CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4O4/c1-2-14-12(9-23-10-15(24(25)26)22-16(23)27-14)8-21-7-11-3-5-13(6-4-11)28-17(18,19)20/h3-6,10,12,14,21H,2,7-9H2,1H3/t12?,14-/m1/s1
InChIKeyMZAMSAQPKHLQHR-TYZXPVIJSA-N
MW400.36 g/mol
LogP3.27
Rot. Bonds7

About 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

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 (PubChem CID 162601716) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(7R)-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
PubChem CID162601716
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name1-[(7R)-7-ethyl-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
SMILESCC[C@H]1Oc2nc([N+](=O)[O-])cn2CC1CNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4O4/c1-2-14-12(9-23-10-15(24(25)26)22-16(23)27-14)8-21-7-11-3-5-13(6-4-11)28-17(18,19)20/h3-6,10,12,14,21H,2,7-9H2,1H3/t12?,14-/m1/s1
InChIKeyMZAMSAQPKHLQHR-TYZXPVIJSA-N
XLogP3.27
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1Oc2nc([N+](=O)[O-])cn2CC1CNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is MZAMSAQPKHLQHR-TYZXPVIJSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-2-14-12(9-23-10-15(24(25)26)22-16(23)27-14)8-21-7-11-3-5-13(6-4-11)28-17(18,19)20/h3-6,10,12,14,21H,2,7-9H2,1H3/t12?,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162601716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).