1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one

C27H25F3N4O2 — CID 50903234

About 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one

1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one (PubChem CID 50903234) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one
• PubChem CID: 50903234
• Molecular Formula: C27H25F3N4O2
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one
• SMILES: Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCCC(C2)N1
• InChI: InChI=1S/C27H25F3N4O2/c1-33-22-12-18(6-7-20(22)26-21-4-2-3-17(32-21)11-23(26)33)34-10-9-19(13-25(34)35)36-15-16-5-8-24(31-14-16)27(28,29)30/h5-10,12-14,17,21,32H,2-4,11,15H2,1H3
• InChIKey: CTRBOXURFRHTEY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one?

The IUPAC name of 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one (CID 50903234) is 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one.

What is the SMILES notation for 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one?

The canonical SMILES for 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one is Cn1c2c(c3ccc(-n4ccc(OCc5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCCC(C2)N1.

What is the InChIKey of 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one?

The InChIKey is CTRBOXURFRHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-33-22-12-18(6-7-20(22)26-21-4-2-3-17(32-21)11-23(26)33)34-10-9-19(13-25(34)35)36-15-16-5-8-24(31-14-16)27(28,29)30/h5-10,12-14,17,21,32H,2-4,11,15H2,1H3.

What are the key properties of 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one?

1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one has a molecular weight of 494.52 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-6-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one is sourced from PubChem (CID 50903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).