19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C28H34FN3O2 — CID 11698362

About 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 11698362) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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: 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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: 11698362
• Molecular Formula: C28H34FN3O2
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.26
• IUPAC Name: 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccc(F)cc2C1
• InChI: InChI=1S/C28H34FN3O2/c1-30(2)12-13-31-14-15-32-25-17-20(28(33)34)8-10-24(25)26(19-6-4-3-5-7-19)27(32)23-11-9-22(29)16-21(23)18-31/h8-11,16-17,19H,3-7,12-15,18H2,1-2H3,(H,33,34)
• InChIKey: DPYXPQFBSFLHOO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 11698362) is 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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)CCN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccc(F)cc2C1.

What is the InChIKey of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 DPYXPQFBSFLHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-30(2)12-13-31-14-15-32-25-17-20(28(33)34)8-10-24(25)26(19-6-4-3-5-7-19)27(32)23-11-9-22(29)16-21(23)18-31/h8-11,16-17,19H,3-7,12-15,18H2,1-2H3,(H,33,34).

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

19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 463.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-fluoro-9,12-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 11698362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).