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

C21H16ClF3N4O5 — CID 53466260

IUPAC2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C21H16ClF3N4O5/c22-17-4-2-1-3-16(17)19(30)28(9-13-5-7-15(8-6-13)34-21(23,24)25)14-10-27-11-18(29(31)32)26-20(27)33-12-14/h1-8,11,14H,9-10,12H2/t14-/m0/s1
InChIKeyCBXUWGSELJZMFC-AWEZNQCLSA-N
MW496.83 g/mol
LogP4.45
Rot. Bonds6

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

2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 53466260) has the molecular formula C21H16ClF3N4O5 and a molecular weight of 496.83 g/mol. Its IUPAC name is 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID53466260
Molecular FormulaC21H16ClF3N4O5
Molecular Weight496.83 g/mol
Exact Mass496.08
IUPAC Name2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C21H16ClF3N4O5/c22-17-4-2-1-3-16(17)19(30)28(9-13-5-7-15(8-6-13)34-21(23,24)25)14-10-27-11-18(29(31)32)26-20(27)33-12-14/h1-8,11,14H,9-10,12H2/t14-/m0/s1
InChIKeyCBXUWGSELJZMFC-AWEZNQCLSA-N
XLogP4.45
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
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 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide with MolForge

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Related Compounds

(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 156889547
(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50914370
N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 25232905
(6S)-2-nitro-6-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627762
(6S)-2-nitro-6-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 54757189
(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
N-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]pyrimidin-2-amine
CID 156889566
(6S)-2-nitro-N-[[6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 121404761
(6S,7S)-7-ethyl-2-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
CID 53327586
(6S)-2-nitro-6-[[5-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-2-pyridinyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 50916526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 53466260) is 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is O=C(c1ccccc1Cl)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is CBXUWGSELJZMFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16ClF3N4O5/c22-17-4-2-1-3-16(17)19(30)28(9-13-5-7-15(8-6-13)34-21(23,24)25)14-10-27-11-18(29(31)32)26-20(27)33-12-14/h1-8,11,14H,9-10,12H2/t14-/m0/s1.
What are the key properties of 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 496.83 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 53466260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).