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

C18H21F3N4O4 — CID 25233070

IUPAC(6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H21F3N4O4/c19-18(20,21)29-15-7-5-13(6-8-15)4-2-1-3-9-22-14-10-24-11-16(25(26)27)23-17(24)28-12-14/h5-8,11,14,22H,1-4,9-10,12H2/t14-/m0/s1
InChIKeyHRPXDRRXRVBXNN-AWEZNQCLSA-N
MW414.38 g/mol
LogP3.45
Rot. Bonds9

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

(6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233070) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233070
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name(6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCCc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C18H21F3N4O4/c19-18(20,21)29-15-7-5-13(6-8-15)4-2-1-3-9-22-14-10-24-11-16(25(26)27)23-17(24)28-12-14/h5-8,11,14,22H,1-4,9-10,12H2/t14-/m0/s1
InChIKeyHRPXDRRXRVBXNN-AWEZNQCLSA-N
XLogP3.45
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.45
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-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233070) is (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCCCCCc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is HRPXDRRXRVBXNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c19-18(20,21)29-15-7-5-13(6-8-15)4-2-1-3-9-22-14-10-24-11-16(25(26)27)23-17(24)28-12-14/h5-8,11,14,22H,1-4,9-10,12H2/t14-/m0/s1.
What are the key properties of (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 414.38 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-N-[5-[4-(trifluoromethoxy)phenyl]pentyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).