8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C25H19F4N7O2 — CID 90407798

About 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407798) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

• Compound Name: 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
• PubChem CID: 90407798
• Molecular Formula: C25H19F4N7O2
• Molecular Weight: 525.47 g/mol
• Exact Mass: 525.15
• IUPAC Name: 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
• SMILES: CN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4cc(C(F)(F)F)ccc4F)c3n2)Oc2ccccc21
• InChI: InChI=1S/C25H19F4N7O2/c1-35-12-14(38-20-5-3-2-4-18(20)35)9-30-24-31-10-15-21-16(11-32-34-21)23(37)36(22(15)33-24)19-8-13(25(27,28)29)6-7-17(19)26/h2-8,10-11,14H,9,12H2,1H3,(H,32,34)(H,30,31,33)
• InChIKey: PERMJNCWQKLFIO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The IUPAC name of 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407798) is 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

What is the SMILES notation for 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The canonical SMILES for 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN1CC(CNc2ncc3c4[nH]ncc4c(=O)n(-c4cc(C(F)(F)F)ccc4F)c3n2)Oc2ccccc21.

What is the InChIKey of 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

The InChIKey is PERMJNCWQKLFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c1-35-12-14(38-20-5-3-2-4-18(20)35)9-30-24-31-10-15-21-16(11-32-34-21)23(37)36(22(15)33-24)19-8-13(25(27,28)29)6-7-17(19)26/h2-8,10-11,14H,9,12H2,1H3,(H,32,34)(H,30,31,33).

What are the key properties of 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?

8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 525.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-fluoro-5-(trifluoromethyl)phenyl]-11-[(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).