4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C38H36F2N6O2 — CID 157238233

About 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 157238233) has the molecular formula C38H36F2N6O2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

• Compound Name: 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
• PubChem CID: 157238233
• Molecular Formula: C38H36F2N6O2
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.29
• IUPAC Name: 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
• SMILES: Cn1c(C(C)(C)C)nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c21.Cn1c(C(C)(C)C)nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c21
• InChI: InChI=1S/2C19H18FN3O/c1-19(2,3)18-22-15-12-7-8-21-17(24)14(12)13-9-10(20)5-6-11(13)16(15)23(18)4;1-19(2,3)18-22-15-11-6-5-10(20)9-13(11)14-12(16(15)23(18)4)7-8-21-17(14)24/h2*5-9H,1-4H3,(H,21,24)
• InChIKey: AUWYTXJADTYWAN-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?

The IUPAC name of 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 157238233) is 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

What is the SMILES notation for 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?

The canonical SMILES for 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is Cn1c(C(C)(C)C)nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c21.Cn1c(C(C)(C)C)nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c21.

What is the InChIKey of 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?

The InChIKey is AUWYTXJADTYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18FN3O/c1-19(2,3)18-22-15-12-7-8-21-17(24)14(12)13-9-10(20)5-6-11(13)16(15)23(18)4;1-19(2,3)18-22-15-11-6-5-10(20)9-13(11)14-12(16(15)23(18)4)7-8-21-17(14)24/h2*5-9H,1-4H3,(H,21,24).

What are the key properties of 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?

4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 646.74 g/mol, XLogP of 8.01, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 157238233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).