1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea

C21H21F4N7O — CID 169074923

About 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea

1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 169074923) has the molecular formula C21H21F4N7O and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea
• PubChem CID: 169074923
• Molecular Formula: C21H21F4N7O
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea
• SMILES: C/N=c1\ncc2cc(-c3cc(NC(=O)NCCC(F)(F)F)c(F)cc3C)c3n(c-2n1)CCN3
• InChI: InChI=1S/C21H21F4N7O/c1-11-7-15(22)16(30-20(33)28-4-3-21(23,24)25)9-13(11)14-8-12-10-29-19(26-2)31-17(12)32-6-5-27-18(14)32/h7-10,27H,3-6H2,1-2H3,(H2,28,30,33)/b26-19+
• InChIKey: JRNVAUMMONJGND-LGUFXXKBSA-N
• XLogP: 3.53
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea?

The IUPAC name of 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea (CID 169074923) is 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea.

What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea?

The canonical SMILES for 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea is C/N=c1\ncc2cc(-c3cc(NC(=O)NCCC(F)(F)F)c(F)cc3C)c3n(c-2n1)CCN3.

What is the InChIKey of 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea?

The InChIKey is JRNVAUMMONJGND-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H21F4N7O/c1-11-7-15(22)16(30-20(33)28-4-3-21(23,24)25)9-13(11)14-8-12-10-29-19(26-2)31-17(12)32-6-5-27-18(14)32/h7-10,27H,3-6H2,1-2H3,(H2,28,30,33)/b26-19+.

What are the key properties of 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea?

1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 463.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-methyl-5-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 169074923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).