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

C92H110FN31O15 — CID 159321037

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

1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 159321037) has the molecular formula C92H110FN31O15 and a molecular weight of 1909.09 g/mol. Its IUPAC name is 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 159321037
• Molecular Formula: C92H110FN31O15
• Molecular Weight: 1909.09 g/mol
• Exact Mass: 1907.88
• IUPAC Name: 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCN(C(=O)NOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.CNC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.COCC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C16H18N6O2.C16H21N5O3.C16H21N5O2.C16H20N4O3.C15H14FN5O3.C13H16N6O2/c1-18-16(23)21(2)11-3-4-15-13(7-11)22(5-6-24-15)14(8-17)12-9-19-10-20-12;1-3-21(16(22)19-23-2)13-4-5-15-14(8-13)20(6-7-24-15)10-12-9-17-11-18-12;1-17-16(22)20(2)13-3-4-15-14(9-13)21(7-8-23-15)6-5-12-10-18-11-19-12;1-19(16(21)10-22-2)13-3-4-15-14(7-13)20(5-6-23-15)9-12-8-17-11-18-12;1-23-15(22)20-9-4-10(16)14-12(5-9)21(2-3-24-14)13(6-17)11-7-18-8-19-11;1-14-13(20)18-11-3-2-10-12(17-11)19(4-5-21-10)7-9-6-15-8-16-9/h3-4,7,9-10,14H,5-6H2,1-2H3,(H,18,23)(H,19,20);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18)(H,19,22);3-4,9-11H,5-8H2,1-2H3,(H,17,22)(H,18,19);3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,17,18);4-5,7-8,13H,2-3H2,1H3,(H,18,19)(H,20,22);2-3,6,8H,4-5,7H2,1H3,(H,15,16)(H2,14,17,18,20)
• InChIKey: LDTNNBNGAPQQMJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 522.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.09
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 159321037) is 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

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

The canonical SMILES for 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCN(C(=O)NOC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.CNC(=O)Nc1ccc2c(n1)N(Cc1cnc[nH]1)CCO2.COC(=O)Nc1cc(F)c2c(c1)N(C(C#N)c1cnc[nH]1)CCO2.COCC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.

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

The InChIKey is LDTNNBNGAPQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2.C16H21N5O3.C16H21N5O2.C16H20N4O3.C15H14FN5O3.C13H16N6O2/c1-18-16(23)21(2)11-3-4-15-13(7-11)22(5-6-24-15)14(8-17)12-9-19-10-20-12;1-3-21(16(22)19-23-2)13-4-5-15-14(8-13)20(6-7-24-15)10-12-9-17-11-18-12;1-17-16(22)20(2)13-3-4-15-14(9-13)21(7-8-23-15)6-5-12-10-18-11-19-12;1-19(16(21)10-22-2)13-3-4-15-14(7-13)20(5-6-23-15)9-12-8-17-11-18-12;1-23-15(22)20-9-4-10(16)14-12(5-9)21(2-3-24-14)13(6-17)11-7-18-8-19-11;1-14-13(20)18-11-3-2-10-12(17-11)19(4-5-21-10)7-9-6-15-8-16-9/h3-4,7,9-10,14H,5-6H2,1-2H3,(H,18,23)(H,19,20);4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18)(H,19,22);3-4,9-11H,5-8H2,1-2H3,(H,17,22)(H,18,19);3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,17,18);4-5,7-8,13H,2-3H2,1H3,(H,18,19)(H,20,22);2-3,6,8H,4-5,7H2,1H3,(H,15,16)(H2,14,17,18,20).

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

1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 1909.09 g/mol, XLogP of 9.75, 23 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[cyano(1H-imidazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methoxyurea;1-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea;N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-3-methylurea;methyl N-[4-[cyano(1H-imidazol-5-yl)methyl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 159321037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).