3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

C29H31FN4O5 — CID 172661572

About 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione

3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (PubChem CID 172661572) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.

Molecular Properties

• Compound Name: 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
• PubChem CID: 172661572
• Molecular Formula: C29H31FN4O5
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
• SMILES: COc1ccc(C(=O)N2CCCNC(=O)c3ccc(F)c(c3)-c3cc(ccc3O)CCNC(=O)CCC2)cn1
• InChI: InChI=1S/C29H31FN4O5/c1-39-27-10-7-21(18-33-27)29(38)34-14-2-4-26(36)31-13-11-19-5-9-25(35)23(16-19)22-17-20(6-8-24(22)30)28(37)32-12-3-15-34/h5-10,16-18,35H,2-4,11-15H2,1H3,(H,31,36)(H,32,37)
• InChIKey: NGIYOHFKTBILNM-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?

The IUPAC name of 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione (CID 172661572) is 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione.

What is the SMILES notation for 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?

The canonical SMILES for 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is COc1ccc(C(=O)N2CCCNC(=O)c3ccc(F)c(c3)-c3cc(ccc3O)CCNC(=O)CCC2)cn1.

What is the InChIKey of 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?

The InChIKey is NGIYOHFKTBILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-39-27-10-7-21(18-33-27)29(38)34-14-2-4-26(36)31-13-11-19-5-9-25(35)23(16-19)22-17-20(6-8-24(22)30)28(37)32-12-3-15-34/h5-10,16-18,35H,2-4,11-15H2,1H3,(H,31,36)(H,32,37).

What are the key properties of 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione?

3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione has a molecular weight of 534.59 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione is sourced from PubChem (CID 172661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).