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

C16H17F3N4O4 — CID 25233068

IUPAC(6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)27-13-5-3-11(4-6-13)2-1-7-20-12-8-22-9-14(23(24)25)21-15(22)26-10-12/h3-6,9,12,20H,1-2,7-8,10H2/t12-/m0/s1
InChIKeyWMWVYIPAVMZHQD-LBPRGKRZSA-N
MW386.33 g/mol
LogP2.67
Rot. Bonds7

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

(6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233068) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233068
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name(6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)27-13-5-3-11(4-6-13)2-1-7-20-12-8-22-9-14(23(24)25)21-15(22)26-10-12/h3-6,9,12,20H,1-2,7-8,10H2/t12-/m0/s1
InChIKeyWMWVYIPAVMZHQD-LBPRGKRZSA-N
XLogP2.67
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233068) is (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is WMWVYIPAVMZHQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)27-13-5-3-11(4-6-13)2-1-7-20-12-8-22-9-14(23(24)25)21-15(22)26-10-12/h3-6,9,12,20H,1-2,7-8,10H2/t12-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 386.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[3-[4-(trifluoromethoxy)phenyl]propyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).