(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C20H15ClF3N3O4 — CID 162644364

IUPAC(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2
InChIInChI=1S/C20H15ClF3N3O4/c21-17-7-14(20(22,23)24)5-6-16(17)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m1/s1
InChIKeyUYAFPHSEADQNSM-OAHLLOKOSA-N
MW453.80 g/mol
LogP5.11
Rot. Bonds5

About (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 162644364) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID162644364
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2
InChIInChI=1S/C20H15ClF3N3O4/c21-17-7-14(20(22,23)24)5-6-16(17)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m1/s1
InChIKeyUYAFPHSEADQNSM-OAHLLOKOSA-N
XLogP5.11
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 162644364) is (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2.
What is the InChIKey of (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is UYAFPHSEADQNSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-17-7-14(20(22,23)24)5-6-16(17)13-3-1-12(2-4-13)10-30-15-8-26-9-18(27(28)29)25-19(26)31-11-15/h1-7,9,15H,8,10-11H2/t15-/m1/s1.
What are the key properties of (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 453.80 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[4-[2-chloro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 162644364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).