19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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

C39H42ClF3N4O5 — CID 142591950

IUPAC19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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
SMILESCCc1c2c(nn1C)C(CCN1CCOCC1)OCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H42ClF3N4O5/c1-3-30-34-33-29(40)12-11-28-27(7-5-19-51-31-8-4-6-24-22-25(41)9-10-26(24)31)37(38(48)49)47(36(28)33)16-14-39(42,43)23-52-32(35(34)44-45(30)2)13-15-46-17-20-50-21-18-46/h4,6,8-12,22,32H,3,5,7,13-21,23H2,1-2H3,(H,48,49)
InChIKeyDLLSKPFENYULCW-UHFFFAOYSA-N
MW739.24 g/mol
LogP8.08
Rot. Bonds10

About 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591950) has the molecular formula C39H42ClF3N4O5 and a molecular weight of 739.24 g/mol. Its IUPAC name is 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 CID142591950
Molecular FormulaC39H42ClF3N4O5
Molecular Weight739.24 g/mol
Exact Mass738.28
IUPAC Name19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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
SMILESCCc1c2c(nn1C)C(CCN1CCOCC1)OCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H42ClF3N4O5/c1-3-30-34-33-29(40)12-11-28-27(7-5-19-51-31-8-4-6-24-22-25(41)9-10-26(24)31)37(38(48)49)47(36(28)33)16-14-39(42,43)23-52-32(35(34)44-45(30)2)13-15-46-17-20-50-21-18-46/h4,6,8-12,22,32H,3,5,7,13-21,23H2,1-2H3,(H,48,49)
InChIKeyDLLSKPFENYULCW-UHFFFAOYSA-N
XLogP8.08
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.24
LogP ≤ 58.08
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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591950) is 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 CCc1c2c(nn1C)C(CCN1CCOCC1)OCC(F)(F)CCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 DLLSKPFENYULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClF3N4O5/c1-3-30-34-33-29(40)12-11-28-27(7-5-19-51-31-8-4-6-24-22-25(41)9-10-26(24)31)37(38(48)49)47(36(28)33)16-14-39(42,43)23-52-32(35(34)44-45(30)2)13-15-46-17-20-50-21-18-46/h4,6,8-12,22,32H,3,5,7,13-21,23H2,1-2H3,(H,48,49).
What are the key properties of 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 739.24 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-10,10-difluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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 142591950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).