9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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

C34H37FN4O4 — CID 16722637

About 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 16722637) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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: 16722637
• Molecular Formula: C34H37FN4O4
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.28
• IUPAC Name: 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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: CN(C)CCC1Nc2cc(OCc3ccccn3)ccc2-c2c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc3n2CC1=O
• InChI: InChI=1S/C34H37FN4O4/c1-38(2)16-14-28-31(40)19-39-30-17-21(34(41)42)10-12-26(30)32(24-8-3-4-9-27(24)35)33(39)25-13-11-23(18-29(25)37-28)43-20-22-7-5-6-15-36-22/h5-7,10-13,15,17-18,24,27-28,37H,3-4,8-9,14,16,19-20H2,1-2H3,(H,41,42)/t24?,27-,28?/m0/s1
• InChIKey: PPEUCZQBWHQODE-NYHDQHHUSA-N
• XLogP: 6.29
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 16722637) is 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 CN(C)CCC1Nc2cc(OCc3ccccn3)ccc2-c2c(C3CCCC[C@@H]3F)c3ccc(C(=O)O)cc3n2CC1=O.

What is the InChIKey of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 PPEUCZQBWHQODE-NYHDQHHUSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-38(2)16-14-28-31(40)19-39-30-17-21(34(41)42)10-12-26(30)32(24-8-3-4-9-27(24)35)33(39)25-13-11-23(18-29(25)37-28)43-20-22-7-5-6-15-36-22/h5-7,10-13,15,17-18,24,27-28,37H,3-4,8-9,14,16,19-20H2,1-2H3,(H,41,42)/t24?,27-,28?/m0/s1.

What are the key properties of 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 584.69 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-10-oxo-5-(pyridin-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 16722637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).