16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

C31H20N2O2 — CID 159166828

About 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene

16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (PubChem CID 159166828) has the molecular formula C31H20N2O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
• PubChem CID: 159166828
• Molecular Formula: C31H20N2O2
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.17
• IUPAC Name: 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cccc(Oc3ccc4ccc5c(ncc6oc7ccccc7c65)c4c3)c2)nc1
• InChI: InChI=1S/C31H20N2O2/c1-19-9-14-27(32-17-19)21-5-4-6-22(15-21)34-23-12-10-20-11-13-25-30-24-7-2-3-8-28(24)35-29(30)18-33-31(25)26(20)16-23/h2-18H,1H3/i1D3
• InChIKey: ZQYYBGDTLXGPTL-FIBGUPNXSA-N
• XLogP: 8.45
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?

The IUPAC name of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene (CID 159166828) is 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene.

What is the SMILES notation for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?

The canonical SMILES for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is [2H]C([2H])([2H])c1ccc(-c2cccc(Oc3ccc4ccc5c(ncc6oc7ccccc7c65)c4c3)c2)nc1.

What is the InChIKey of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?

The InChIKey is ZQYYBGDTLXGPTL-FIBGUPNXSA-N. The full InChI is InChI=1S/C31H20N2O2/c1-19-9-14-27(32-17-19)21-5-4-6-22(15-21)34-23-12-10-20-11-13-25-30-24-7-2-3-8-28(24)35-29(30)18-33-31(25)26(20)16-23/h2-18H,1H3/i1D3.

What are the key properties of 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene?

16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene has a molecular weight of 455.53 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 159166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).