8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

C27H20N2O — CID 176823647

About 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (PubChem CID 176823647) has the molecular formula C27H20N2O and a molecular weight of 397.52 g/mol. Its IUPAC name is 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• PubChem CID: 176823647
• Molecular Formula: C27H20N2O
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.21
• IUPAC Name: 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2nc4c(cc(C([2H])([2H])[2H])c5ccccc54)cc23)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C27H20N2O/c1-15-12-24(28-14-17(15)3)22-10-6-9-21-23-13-18-11-16(2)19-7-4-5-8-20(19)25(18)29-27(23)30-26(21)22/h4-14H,1-3H3/i1D3,2D3,3D3
• InChIKey: SEMKUNRBUVFRAG-GQALSZNTSA-N
• XLogP: 7.27
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The IUPAC name of 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (CID 176823647) is 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

What is the SMILES notation for 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The canonical SMILES for 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2nc4c(cc(C([2H])([2H])[2H])c5ccccc54)cc23)cc1C([2H])([2H])[2H].

What is the InChIKey of 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

The InChIKey is SEMKUNRBUVFRAG-GQALSZNTSA-N. The full InChI is InChI=1S/C27H20N2O/c1-15-12-24(28-14-17(15)3)22-10-6-9-21-23-13-18-11-16(2)19-7-4-5-8-20(19)25(18)29-27(23)30-26(21)22/h4-14H,1-3H3/i1D3,2D3,3D3.

What are the key properties of 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?

8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene has a molecular weight of 397.52 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is sourced from PubChem (CID 176823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).