9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C31H33FN4O3 — CID 16722797

About 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722797) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 16722797
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3cnccn3)cc2N1
• InChI: InChI=1S/C31H33FN4O3/c1-2-20-11-14-36-28-15-19(31(37)38)7-9-25(28)29(23-5-3-4-6-26(23)32)30(36)24-10-8-22(16-27(24)35-20)39-18-21-17-33-12-13-34-21/h7-10,12-13,15-17,20,23,26,35H,2-6,11,14,18H2,1H3,(H,37,38)/t20?,23?,26-/m0/s1
• InChIKey: YWOJBWPGPUSWTJ-CQEMHVLCSA-N
• XLogP: 6.97
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722797) is 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CCC1CCn2c(c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc32)-c2ccc(OCc3cnccn3)cc2N1.

What is the InChIKey of 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is YWOJBWPGPUSWTJ-CQEMHVLCSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-2-20-11-14-36-28-15-19(31(37)38)7-9-25(28)29(23-5-3-4-6-26(23)32)30(36)24-10-8-22(16-27(24)35-20)39-18-21-17-33-12-13-34-21/h7-10,12-13,15-17,20,23,26,35H,2-6,11,14,18H2,1H3,(H,37,38)/t20?,23?,26-/m0/s1.

What are the key properties of 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-19-[(2S)-2-fluorocyclohexyl]-5-(pyrazin-2-ylmethoxy)-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 16722797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).