(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C21H16F3N5O5 — CID 59840620

IUPAC(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)34-14-5-6-16-17(7-14)26-19(25-16)13-3-1-12(2-4-13)10-32-15-8-28-9-18(29(30)31)27-20(28)33-11-15/h1-7,9,15H,8,10-11H2,(H,25,26)/t15-/m0/s1
InChIKeyCIRYPAWXVXOOGQ-HNNXBMFYSA-N
MW475.38 g/mol
LogP4.21
Rot. Bonds6

About (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 59840620) has the molecular formula C21H16F3N5O5 and a molecular weight of 475.38 g/mol. Its IUPAC name is (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID59840620
Molecular FormulaC21H16F3N5O5
Molecular Weight475.38 g/mol
Exact Mass475.11
IUPAC Name(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2
InChIInChI=1S/C21H16F3N5O5/c22-21(23,24)34-14-5-6-16-17(7-14)26-19(25-16)13-3-1-12(2-4-13)10-32-15-8-28-9-18(29(30)31)27-20(28)33-11-15/h1-7,9,15H,8,10-11H2,(H,25,26)/t15-/m0/s1
InChIKeyCIRYPAWXVXOOGQ-HNNXBMFYSA-N
XLogP4.21
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 59840620) is (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2.
What is the InChIKey of (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is CIRYPAWXVXOOGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16F3N5O5/c22-21(23,24)34-14-5-6-16-17(7-14)26-19(25-16)13-3-1-12(2-4-13)10-32-15-8-28-9-18(29(30)31)27-20(28)33-11-15/h1-7,9,15H,8,10-11H2,(H,25,26)/t15-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 475.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 59840620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).