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

C18H20F3N5O5 — CID 53465821

IUPAC(6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)c(N3CCOCC3)c1)C2
InChIInChI=1S/C18H20F3N5O5/c19-18(20,21)31-15-2-1-12(7-14(15)24-3-5-29-6-4-24)8-22-13-9-25-10-16(26(27)28)23-17(25)30-11-13/h1-2,7,10,13,22H,3-6,8-9,11H2/t13-/m0/s1
InChIKeyHYRMRTDMEPMIOU-ZDUSSCGKSA-N
MW443.38 g/mol
LogP2.08
Rot. Bonds6

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

(6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 53465821) has the molecular formula C18H20F3N5O5 and a molecular weight of 443.38 g/mol. Its IUPAC name is (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID53465821
Molecular FormulaC18H20F3N5O5
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC Name(6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)c(N3CCOCC3)c1)C2
InChIInChI=1S/C18H20F3N5O5/c19-18(20,21)31-15-2-1-12(7-14(15)24-3-5-29-6-4-24)8-22-13-9-25-10-16(26(27)28)23-17(25)30-11-13/h1-2,7,10,13,22H,3-6,8-9,11H2/t13-/m0/s1
InChIKeyHYRMRTDMEPMIOU-ZDUSSCGKSA-N
XLogP2.08
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-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)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 53465821) is (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)c(N3CCOCC3)c1)C2.
What is the InChIKey of (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is HYRMRTDMEPMIOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N5O5/c19-18(20,21)31-15-2-1-12(7-14(15)24-3-5-29-6-4-24)8-22-13-9-25-10-16(26(27)28)23-17(25)30-11-13/h1-2,7,10,13,22H,3-6,8-9,11H2/t13-/m0/s1.
What are the key properties of (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 443.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[3-morpholin-4-yl-4-(trifluoromethoxy)phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 53465821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).