(9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C55H48F6N14O4 — CID 162043508

About (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 162043508) has the molecular formula C55H48F6N14O4 and a molecular weight of 1083.07 g/mol. Its IUPAC name is (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 162043508
• Molecular Formula: C55H48F6N14O4
• Molecular Weight: 1083.07 g/mol
• Exact Mass: 1082.39
• IUPAC Name: (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: NC(N)=NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1
• InChI: InChI=1S/C28H25F3N8O2.C27H23F3N6O2/c29-28(30,31)18-5-1-3-16(11-18)21-7-8-22-25(37-21)39(20-9-10-38(22)15-20)27(40)36-19-6-2-4-17(12-19)23-13-34-24(41-23)14-35-26(32)33;28-27(29,30)18-5-1-3-16(11-18)21-7-8-22-25(34-21)36(20-9-10-35(22)15-20)26(37)33-19-6-2-4-17(12-19)23-14-32-24(13-31)38-23/h1-8,11-13,20H,9-10,14-15H2,(H,36,40)(H4,32,33,35);1-8,11-12,14,20H,9-10,13,15,31H2,(H,33,37)/t2*20-/m00/s1
• InChIKey: YXPBLHZEDHBMFS-UHUPAWRPSA-N
• XLogP: 10.34
• TPSA: 239.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.07
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 162043508) is (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is NC(N)=NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.NCc1ncc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)o1.

What is the InChIKey of (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is YXPBLHZEDHBMFS-UHUPAWRPSA-N. The full InChI is InChI=1S/C28H25F3N8O2.C27H23F3N6O2/c29-28(30,31)18-5-1-3-16(11-18)21-7-8-22-25(37-21)39(20-9-10-38(22)15-20)27(40)36-19-6-2-4-17(12-19)23-13-34-24(41-23)14-35-26(32)33;28-27(29,30)18-5-1-3-16(11-18)21-7-8-22-25(34-21)36(20-9-10-35(22)15-20)26(37)33-19-6-2-4-17(12-19)23-14-32-24(13-31)38-23/h1-8,11-13,20H,9-10,14-15H2,(H,36,40)(H4,32,33,35);1-8,11-12,14,20H,9-10,13,15,31H2,(H,33,37)/t2*20-/m00/s1.

What are the key properties of (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1083.07 g/mol, XLogP of 10.34, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-[2-(aminomethyl)-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[3-[2-[(diaminomethylideneamino)methyl]-1,3-oxazol-5-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 162043508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).