19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

C38H42F2N4O5 — CID 142591870

IUPAC19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
InChIInChI=1S/C38H42F2N4O5/c1-24-33-34-30(40)13-12-29-28(8-6-20-48-31-9-5-7-25-23-26(39)10-11-27(25)31)37(38(45)46)44(36(29)34)15-3-4-19-49-32(35(33)41-42(24)2)14-16-43-17-21-47-22-18-43/h5,7,9-13,23,32H,3-4,6,8,14-22H2,1-2H3,(H,45,46)
InChIKeyLGBQURTUDABKTP-UHFFFAOYSA-N
MW672.77 g/mol
LogP7.07
Rot. Bonds9

About 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid

19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 142591870) has the molecular formula C38H42F2N4O5 and a molecular weight of 672.77 g/mol. Its IUPAC name is 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID142591870
Molecular FormulaC38H42F2N4O5
Molecular Weight672.77 g/mol
Exact Mass672.31
IUPAC Name19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
SMILESCc1c2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31
InChIInChI=1S/C38H42F2N4O5/c1-24-33-34-30(40)13-12-29-28(8-6-20-48-31-9-5-7-25-23-26(39)10-11-27(25)31)37(38(45)46)44(36(29)34)15-3-4-19-49-32(35(33)41-42(24)2)14-16-43-17-21-47-22-18-43/h5,7,9-13,23,32H,3-4,6,8,14-22H2,1-2H3,(H,45,46)
InChIKeyLGBQURTUDABKTP-UHFFFAOYSA-N
XLogP7.07
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 142591870) is 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1C)C(CCN1CCOCC1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(F)c-2c31.
What is the InChIKey of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is LGBQURTUDABKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N4O5/c1-24-33-34-30(40)13-12-29-28(8-6-20-48-31-9-5-7-25-23-26(39)10-11-27(25)31)37(38(45)46)44(36(29)34)15-3-4-19-49-32(35(33)41-42(24)2)14-16-43-17-21-47-22-18-43/h5,7,9-13,23,32H,3-4,6,8,14-22H2,1-2H3,(H,45,46).
What are the key properties of 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid?
19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 672.77 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-7-(2-morpholin-4-ylethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 142591870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).