10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C36H41FN2O4 — CID 16722745

About 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 16722745) has the molecular formula C36H41FN2O4 and a molecular weight of 584.73 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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: 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 16722745
• Molecular Formula: C36H41FN2O4
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.31
• IUPAC Name: 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: CC(Oc1ccc2c(c1)OCC(CCN(C)C)Cn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21)c1ccccc1
• InChI: InChI=1S/C36H41FN2O4/c1-23(25-9-5-4-6-10-25)43-27-14-16-30-33(20-27)42-22-24(17-18-38(2)3)21-39-32-19-26(36(40)41)13-15-29(32)34(35(30)39)28-11-7-8-12-31(28)37/h4-6,9-10,13-16,19-20,23-24,28,31H,7-8,11-12,17-18,21-22H2,1-3H3,(H,40,41)/t23?,24?,28?,31-/m0/s1
• InChIKey: LDMHYICFHWFNMG-CUUUMGOKSA-N
• XLogP: 8.10
• TPSA: 63.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 16722745) is 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is CC(Oc1ccc2c(c1)OCC(CCN(C)C)Cn1c-2c(C2CCCC[C@@H]2F)c2ccc(C(=O)O)cc21)c1ccccc1.

What is the InChIKey of 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 LDMHYICFHWFNMG-CUUUMGOKSA-N. The full InChI is InChI=1S/C36H41FN2O4/c1-23(25-9-5-4-6-10-25)43-27-14-16-30-33(20-27)42-22-24(17-18-38(2)3)21-39-32-19-26(36(40)41)13-15-29(32)34(35(30)39)28-11-7-8-12-31(28)37/h4-6,9-10,13-16,19-20,23-24,28,31H,7-8,11-12,17-18,21-22H2,1-3H3,(H,40,41)/t23?,24?,28?,31-/m0/s1.

What are the key properties of 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 584.73 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(dimethylamino)ethyl]-19-[(2S)-2-fluorocyclohexyl]-5-(1-phenylethoxy)-8-oxa-12-azatetracyclo[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 16722745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).