(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

C16H16ClF3N4O4 — CID 53327479

IUPAC(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
SMILESCC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H16ClF3N4O4/c1-2-12-11(7-23-8-14(24(25)26)22-15(23)27-12)21-6-9-3-4-13(10(17)5-9)28-16(18,19)20/h3-5,8,11-12,21H,2,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyYGSZUFSJULJOKD-RYUDHWBXSA-N
MW420.78 g/mol
LogP3.67
Rot. Bonds6

About (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

(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 (PubChem CID 53327479) has the molecular formula C16H16ClF3N4O4 and a molecular weight of 420.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53327479
Molecular FormulaC16H16ClF3N4O4
Molecular Weight420.78 g/mol
Exact Mass420.08
IUPAC Name(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
SMILESCC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H16ClF3N4O4/c1-2-12-11(7-23-8-14(24(25)26)22-15(23)27-12)21-6-9-3-4-13(10(17)5-9)28-16(18,19)20/h3-5,8,11-12,21H,2,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyYGSZUFSJULJOKD-RYUDHWBXSA-N
XLogP3.67
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 53.67
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1Oc2nc([N+](=O)[O-])cn2C[C@@H]1NCc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of (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?
The InChIKey is YGSZUFSJULJOKD-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16ClF3N4O4/c1-2-12-11(7-23-8-14(24(25)26)22-15(23)27-12)21-6-9-3-4-13(10(17)5-9)28-16(18,19)20/h3-5,8,11-12,21H,2,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.78 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53327479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).