3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

C23H21F6N5O6 — CID 162339960

About 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)

3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162339960) has the molecular formula C23H21F6N5O6 and a molecular weight of 577.44 g/mol. Its IUPAC name is 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162339960
• Molecular Formula: C23H21F6N5O6
• Molecular Weight: 577.44 g/mol
• Exact Mass: 577.14
• IUPAC Name: 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.On1c(CC2CCOCC2)nc2c1-c1cccnc1Nc1cnccc1-2
• InChI: InChI=1S/C19H19N5O2.2C2HF3O2/c25-24-16(10-12-4-8-26-9-5-12)23-17-13-3-7-20-11-15(13)22-19-14(18(17)24)2-1-6-21-19;2*3-2(4,5)1(6)7/h1-3,6-7,11-12,25H,4-5,8-10H2,(H,21,22);2*(H,6,7)
• InChIKey: BMHNGDCNUPXQCW-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 159.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) (CID 162339960) is 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.On1c(CC2CCOCC2)nc2c1-c1cccnc1Nc1cnccc1-2.

What is the InChIKey of 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BMHNGDCNUPXQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.2C2HF3O2/c25-24-16(10-12-4-8-26-9-5-12)23-17-13-3-7-20-11-15(13)22-19-14(18(17)24)2-1-6-21-19;2*3-2(4,5)1(6)7/h1-3,6-7,11-12,25H,4-5,8-10H2,(H,21,22);2*(H,6,7).

What are the key properties of 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid)?

3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.44 g/mol, XLogP of 4.54, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162339960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).