8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate

C74H89FN22O11S — CID 159965041

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate

8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate (PubChem CID 159965041) has the molecular formula C74H89FN22O11S and a molecular weight of 1513.73 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate.

Molecular Properties

• Compound Name: 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate
• PubChem CID: 159965041
• Molecular Formula: C74H89FN22O11S
• Molecular Weight: 1513.73 g/mol
• Exact Mass: 1512.68
• IUPAC Name: 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate
• SMILES: CCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.COC(=O)Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCCO2.[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
• InChI: InChI=1S/C16H20N4O3.C15H19N5OS.2C15H18N4O3.C13H14FN5O/c1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-21-15(20)18-11-3-4-14-13(7-11)19(5-2-6-22-14)9-12-8-16-10-17-12;1-21-15(20)18-11-2-3-14-13(8-11)19(6-7-22-14)5-4-12-9-16-10-17-12;14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17)(H,18,20);2-3,8-10H,4-7H2,1H3,(H,16,17)(H,18,20);3-5,7H,1-2,6H2,(H3,15,16)(H,17,18)
• InChIKey: ODVBWBXUNLTWHN-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 384.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.73
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate?

The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate (CID 159965041) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate.

What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate?

The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate is CCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCS2.COC(=O)Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.COC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCCO2.[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.

What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate?

The InChIKey is ODVBWBXUNLTWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C15H19N5OS.2C15H18N4O3.C13H14FN5O/c1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-21-15(20)18-11-3-4-14-13(7-11)19(5-2-6-22-14)9-12-8-16-10-17-12;1-21-15(20)18-11-2-3-14-13(8-11)19(6-7-22-14)5-4-12-9-16-10-17-12;14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17)(H,18,20);2-3,8-10H,4-7H2,1H3,(H,16,17)(H,18,20);3-5,7H,1-2,6H2,(H3,15,16)(H,17,18).

What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate?

8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate has a molecular weight of 1513.73 g/mol, XLogP of 10.34, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide;1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;methyl N-[5-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]carbamate is sourced from PubChem (CID 159965041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).