6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C113H123F4N23O15S2 — CID 157409978

IUPAC6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESC1=CCC(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)=C1.COC(=O)Cc1ccc2c(c1)N(CC1=CCC=N1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(CC1=CCC=N1)CCO2.CS(=O)(=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.FC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Fc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H17N3O.C16H18N2O3.C15H18N4O3.C14H16N2O2.C13H12F3N3O.C13H15N3O3S.C13H15N3OS.C12H12FN3O/c1-2-4-13(3-1)14-5-6-17-16(9-14)20(7-8-21-17)11-15-10-18-12-19-15;1-20-16(19)10-12-4-5-15-14(9-12)18(7-8-21-15)11-13-3-2-6-17-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-17-12-4-5-14-13(9-12)16(7-8-18-14)10-11-3-2-6-15-11;14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10;1-20(17,18)11-2-3-13-12(6-11)16(4-5-19-13)8-10-7-14-9-15-10;1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-3,5-6,9-10,12H,4,7-8,11H2,(H,18,19);3-6,9H,2,7-8,10-11H2,1H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);3-6,9H,2,7-8,10H2,1H3;1-2,5-6,8H,3-4,7H2,(H,17,18);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);1-2,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyBODYLHTYTOVXPG-UHFFFAOYSA-N
MW2183.50 g/mol
LogP17.89
Rot. Bonds23

About 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157409978) has the molecular formula C113H123F4N23O15S2 and a molecular weight of 2183.50 g/mol. Its IUPAC name is 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Name6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID157409978
Molecular FormulaC113H123F4N23O15S2
Molecular Weight2183.50 g/mol
Exact Mass2181.89
IUPAC Name6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESC1=CCC(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)=C1.COC(=O)Cc1ccc2c(c1)N(CC1=CCC=N1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(CC1=CCC=N1)CCO2.CS(=O)(=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.FC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Fc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H17N3O.C16H18N2O3.C15H18N4O3.C14H16N2O2.C13H12F3N3O.C13H15N3O3S.C13H15N3OS.C12H12FN3O/c1-2-4-13(3-1)14-5-6-17-16(9-14)20(7-8-21-17)11-15-10-18-12-19-15;1-20-16(19)10-12-4-5-15-14(9-12)18(7-8-21-15)11-13-3-2-6-17-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-17-12-4-5-14-13(9-12)16(7-8-18-14)10-11-3-2-6-15-11;14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10;1-20(17,18)11-2-3-13-12(6-11)16(4-5-19-13)8-10-7-14-9-15-10;1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-3,5-6,9-10,12H,4,7-8,11H2,(H,18,19);3-6,9H,2,7-8,10-11H2,1H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);3-6,9H,2,7-8,10H2,1H3;1-2,5-6,8H,3-4,7H2,(H,17,18);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);1-2,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyBODYLHTYTOVXPG-UHFFFAOYSA-N
XLogP17.89
TPSA395.77 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.50
LogP ≤ 517.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 157247506
6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile;4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
CID 160005712
1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 158428440
3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(1H-pyrrol-2-yl)-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 160022059
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;4-(1H-imidazol-5-ylmethyl)-6-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine
CID 160312600
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate;3-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-methylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea;4-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydro-1,4-benzoxazine;methyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 160756296

Frequently Asked Questions

What is the IUPAC name of 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157409978) is 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is C1=CCC(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)=C1.COC(=O)Cc1ccc2c(c1)N(CC1=CCC=N1)CCO2.COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.COc1ccc2c(c1)N(CC1=CCC=N1)CCO2.CS(=O)(=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CSc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.FC(F)(F)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.Fc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is BODYLHTYTOVXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C16H18N2O3.C15H18N4O3.C14H16N2O2.C13H12F3N3O.C13H15N3O3S.C13H15N3OS.C12H12FN3O/c1-2-4-13(3-1)14-5-6-17-16(9-14)20(7-8-21-17)11-15-10-18-12-19-15;1-20-16(19)10-12-4-5-15-14(9-12)18(7-8-21-15)11-13-3-2-6-17-13;1-18(15(20)21-2)12-3-4-14-13(7-12)19(5-6-22-14)9-11-8-16-10-17-11;1-17-12-4-5-14-13(9-12)16(7-8-18-14)10-11-3-2-6-15-11;14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10;1-20(17,18)11-2-3-13-12(6-11)16(4-5-19-13)8-10-7-14-9-15-10;1-18-11-2-3-13-12(6-11)16(4-5-17-13)8-10-7-14-9-15-10;13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-3,5-6,9-10,12H,4,7-8,11H2,(H,18,19);3-6,9H,2,7-8,10-11H2,1H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);3-6,9H,2,7-8,10H2,1H3;1-2,5-6,8H,3-4,7H2,(H,17,18);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);2-3,6-7,9H,4-5,8H2,1H3,(H,14,15);1-2,5-6,8H,3-4,7H2,(H,14,15).
What are the key properties of 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 2183.50 g/mol, XLogP of 17.89, 23 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopenta-1,3-dien-1-yl-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydro-1,4-benzoxazine;4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine;6-methoxy-4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine;methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate;methyl 2-[4-(3H-pyrrol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157409978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).