19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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

C28H32FN3O3 — CID 11712662

About 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)acetyl]-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 11712662) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)acetyl]-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: 11712662
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)CC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccc(F)cc2C1
• InChI: InChI=1S/C28H32FN3O3/c1-30(2)17-25(33)31-12-13-32-24-15-19(28(34)35)8-10-23(24)26(18-6-4-3-5-7-18)27(32)22-11-9-21(29)14-20(22)16-31/h8-11,14-15,18H,3-7,12-13,16-17H2,1-2H3,(H,34,35)
• InChIKey: RNOHOFGYBHYYMR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)acetyl]-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 11712662) is 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)acetyl]-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)acetyl]-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)CC(=O)N1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccc(F)cc2C1.

What is the InChIKey of 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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 RNOHOFGYBHYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-30(2)17-25(33)31-12-13-32-24-15-19(28(34)35)8-10-23(24)26(18-6-4-3-5-7-18)27(32)22-11-9-21(29)14-20(22)16-31/h8-11,14-15,18H,3-7,12-13,16-17H2,1-2H3,(H,34,35).

What are the key properties of 19-cyclohexyl-9-[2-(dimethylamino)acetyl]-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)acetyl]-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 477.58 g/mol, XLogP of 5.10, 4 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)acetyl]-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 11712662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).