10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

C20H16F2N2 — CID 140855449

About 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene

10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (PubChem CID 140855449) has the molecular formula C20H16F2N2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

Molecular Properties

• Compound Name: 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
• PubChem CID: 140855449
• Molecular Formula: C20H16F2N2
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.13
• IUPAC Name: 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene
• SMILES: [2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(F)(F)C4(C)C
• InChI: InChI=1S/C20H16F2N2/c1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h4-10H,1-3H3/i10D
• InChIKey: AYPUMVHJKOKHNP-MMIHMFRQSA-N
• XLogP: 5.33
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?

The IUPAC name of 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene (CID 140855449) is 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene.

What is the SMILES notation for 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?

The canonical SMILES for 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is [2H]c1nc2c3ccccc3c3c(C)ccc4c3n2c1C(F)(F)C4(C)C.

What is the InChIKey of 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?

The InChIKey is AYPUMVHJKOKHNP-MMIHMFRQSA-N. The full InChI is InChI=1S/C20H16F2N2/c1-11-8-9-14-17-16(11)12-6-4-5-7-13(12)18-23-10-15(24(17)18)20(21,22)19(14,2)3/h4-10H,1-3H3/i10D.

What are the key properties of 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene?

10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene has a molecular weight of 323.36 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-deuterio-12,12-difluoro-13,13,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene is sourced from PubChem (CID 140855449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).