1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C94H110Cl2FN29O15 — CID 159598117

About 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 159598117) has the molecular formula C94H110Cl2FN29O15 and a molecular weight of 1976.01 g/mol. Its IUPAC name is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 159598117
• Molecular Formula: C94H110Cl2FN29O15
• Molecular Weight: 1976.01 g/mol
• Exact Mass: 1973.81
• IUPAC Name: 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCN(C(=O)NC)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CCN(C(=O)OC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(C)=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CONC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C17H20N6O2.C16H19FN4O3.C16H20N4O2.C15H18ClN5O3.C15H18ClN5O2.C15H15N5O3/c1-3-22(17(24)19-2)12-4-5-16-14(8-12)23(6-7-25-16)15(9-18)13-10-20-11-21-13;1-3-21(16(22)23-2)12-6-13(17)15-14(7-12)20(4-5-24-15)9-11-8-18-10-19-11;1-3-20(12(2)21)14-4-5-16-15(8-14)19(6-7-22-16)10-13-9-17-11-18-13;1-20(15(22)19-23-2)11-5-12(16)14-13(6-11)21(3-4-24-14)8-10-7-17-9-18-10;1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-22-15(21)19-10-2-3-14-12(6-10)20(4-5-23-14)13(7-16)11-8-17-9-18-11/h4-5,8,10-11,15H,3,6-7H2,1-2H3,(H,19,24)(H,20,21);6-8,10H,3-5,9H2,1-2H3,(H,18,19);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H,19,22);5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);2-3,6,8-9,13H,4-5H2,1H3,(H,17,18)(H,19,21)
• InChIKey: MLCOTXLDRIMQRX-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 488.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.01
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 159598117) is 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)NC)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CCN(C(=O)OC)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.CCN(C(C)=O)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CONC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is MLCOTXLDRIMQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C16H19FN4O3.C16H20N4O2.C15H18ClN5O3.C15H18ClN5O2.C15H15N5O3/c1-3-22(17(24)19-2)12-4-5-16-14(8-12)23(6-7-25-16)15(9-18)13-10-20-11-21-13;1-3-21(16(22)23-2)12-6-13(17)15-14(7-12)20(4-5-24-15)9-11-8-18-10-19-11;1-3-20(12(2)21)14-4-5-16-15(8-14)19(6-7-22-16)10-13-9-17-11-18-13;1-20(15(22)19-23-2)11-5-12(16)14-13(6-11)21(3-4-24-14)8-10-7-17-9-18-10;1-17-15(22)20(2)11-5-12(16)14-13(6-11)21(3-4-23-14)8-10-7-18-9-19-10;1-22-15(21)19-10-2-3-14-12(6-10)20(4-5-23-14)13(7-16)11-8-17-9-18-11/h4-5,8,10-11,15H,3,6-7H2,1-2H3,(H,19,24)(H,20,21);6-8,10H,3-5,9H2,1-2H3,(H,18,19);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);5-7,9H,3-4,8H2,1-2H3,(H,17,18)(H,19,22);5-7,9H,3-4,8H2,1-2H3,(H,17,22)(H,18,19);2-3,6,8-9,13H,4-5H2,1H3,(H,17,18)(H,19,21).

What are the key properties of 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1976.01 g/mol, XLogP of 13.22, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxy-1-methylurea;1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1-ethyl-3-methylurea;N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-ethyl-N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 159598117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).