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

C95H100F4N24O11S2 — CID 157247506

About 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

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 (PubChem CID 157247506) has the molecular formula C95H100F4N24O11S2 and a molecular weight of 1894.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157247506
• Molecular Formula: C95H100F4N24O11S2
• Molecular Weight: 1894.13 g/mol
• Exact Mass: 1892.74
• IUPAC Name: 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
• SMILES: COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)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.N#Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.c1c[nH]c(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)c1
• InChI: InChI=1S/C16H16N4O.C15H18N4O3.C13H12F3N3O.C13H12N4O.C13H15N3O3S.C13H15N3OS.C12H12FN3O/c1-2-14(18-5-1)12-3-4-16-15(8-12)20(6-7-21-16)10-13-9-17-11-19-13;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;14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10;14-6-10-1-2-13-12(5-10)17(3-4-18-13)8-11-7-15-9-16-11;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/h1-5,8-9,11,18H,6-7,10H2,(H,17,19);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);1-2,5-6,8H,3-4,7H2,(H,17,18);1-2,5,7,9H,3-4,8H2,(H,15,16);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)
• InChIKey: AVYKUIFEBVLMHP-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 391.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1894.13
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)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.N#Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.c1c[nH]c(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)c1.

What is the InChIKey of 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?

The InChIKey is AVYKUIFEBVLMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C15H18N4O3.C13H12F3N3O.C13H12N4O.C13H15N3O3S.C13H15N3OS.C12H12FN3O/c1-2-14(18-5-1)12-3-4-16-15(8-12)20(6-7-21-16)10-13-9-17-11-19-13;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;14-13(15,16)9-1-2-12-11(5-9)19(3-4-20-12)7-10-6-17-8-18-10;14-6-10-1-2-13-12(5-10)17(3-4-18-13)8-11-7-15-9-16-11;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/h1-5,8-9,11,18H,6-7,10H2,(H,17,19);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,17);1-2,5-6,8H,3-4,7H2,(H,17,18);1-2,5,7,9H,3-4,8H2,(H,15,16);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-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?

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 has a molecular weight of 1894.13 g/mol, XLogP of 15.01, 18 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157247506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).