9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C19H22F4N4O — CID 167203954

About 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167203954) has the molecular formula C19H22F4N4O and a molecular weight of 398.40 g/mol. Its IUPAC name is 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167203954
• Molecular Formula: C19H22F4N4O
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.17
• IUPAC Name: 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C(F)F)CC1CN(C)C(C)CN31
• InChI: InChI=1S/C19H22F4N4O/c1-9-6-26-11(7-24(9)3)8-27(19(22)23)17-16(26)12-5-13(20)10(2)14(21)15(12)25(4)18(17)28/h5,9,11,19H,6-8H2,1-4H3
• InChIKey: WGXQHHUPLNKTTN-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 31.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.40
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167203954) is 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is Cc1c(F)cc2c3c(c(=O)n(C)c2c1F)N(C(F)F)CC1CN(C)C(C)CN31.

What is the InChIKey of 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is WGXQHHUPLNKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O/c1-9-6-26-11(7-24(9)3)8-27(19(22)23)17-16(26)12-5-13(20)10(2)14(21)15(12)25(4)18(17)28/h5,9,11,19H,6-8H2,1-4H3.

What are the key properties of 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 398.40 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(difluoromethyl)-14,16-difluoro-4,5,12,15-tetramethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).