4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine

C42H36F6N10O12 — CID 161034053

IUPAC4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1ccc(OC(F)(F)F)cc1N.O=C(O)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1.O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2
InChIInChI=1S/C21H16F3N5O5.C14H13N3O6.C7H7F3N2O/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;18-13(19)10-3-1-9(2-4-10)7-22-11-5-16-6-12(17(20)21)15-14(16)23-8-11;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-7,9,15H,8,10-11H2,(H,25,26);1-4,6,11H,5,7-8H2,(H,18,19);1-3H,11-12H2/t15-;11-;/m00./s1
InChIKeyUAACILDXKJVLHT-IPTOZVTRSA-N
MW986.80 g/mol
LogP7.43
Rot. Bonds12

About 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine

4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 161034053) has the molecular formula C42H36F6N10O12 and a molecular weight of 986.80 g/mol. Its IUPAC name is 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID161034053
Molecular FormulaC42H36F6N10O12
Molecular Weight986.80 g/mol
Exact Mass986.24
IUPAC Name4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1ccc(OC(F)(F)F)cc1N.O=C(O)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1.O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2
InChIInChI=1S/C21H16F3N5O5.C14H13N3O6.C7H7F3N2O/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;18-13(19)10-3-1-9(2-4-10)7-22-11-5-16-6-12(17(20)21)15-14(16)23-8-11;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-7,9,15H,8,10-11H2,(H,25,26);1-4,6,11H,5,7-8H2,(H,18,19);1-3H,11-12H2/t15-;11-;/m00./s1
InChIKeyUAACILDXKJVLHT-IPTOZVTRSA-N
XLogP7.43
TPSA295.32 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.80
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

(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
2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 69232059
ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;methane;1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid;N-methyl-2-nitro-4-(trifluoromethoxy)aniline;1-N-methyl-4-(trifluoromethoxy)benzene-1,2-diamine;2-nitro-4-(trifluoromethoxy)aniline
CID 157144157
4-amino-3-nitrophenol;tert-butyl 4-(4-amino-3-nitrophenoxy)pyridine-2-carboxylate;tert-butyl 4-chloropyridine-2-carboxylate;1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 157513858
4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
CID 159113032
ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 164980477
bis(tert-butyl 3,4-diaminobenzoate);tert-butyl 2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxylate;tert-butyl 3,4-dinitrobenzoate;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;3,4-dinitrobenzoic acid
CID 159424839
4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;ethanol;4-methoxybenzene-1,2-diamine;3-[[2-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine;4-methoxy-2-nitroaniline
CID 161441837

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine (CID 161034053) is 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine is Nc1ccc(OC(F)(F)F)cc1N.O=C(O)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1.O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cc1)C2.
What is the InChIKey of 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is UAACILDXKJVLHT-IPTOZVTRSA-N. The full InChI is InChI=1S/C21H16F3N5O5.C14H13N3O6.C7H7F3N2O/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;18-13(19)10-3-1-9(2-4-10)7-22-11-5-16-6-12(17(20)21)15-14(16)23-8-11;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-7,9,15H,8,10-11H2,(H,25,26);1-4,6,11H,5,7-8H2,(H,18,19);1-3H,11-12H2/t15-;11-;/m00./s1.
What are the key properties of 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine?
4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 986.80 g/mol, XLogP of 7.43, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 161034053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).