19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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

C38H43ClFN3O5 — CID 142591959

IUPAC19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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(CCC(C)(C)O)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H43ClFN3O5/c1-5-29-33-32-28(39)16-15-27-26(11-9-21-47-30-12-8-10-23-22-24(40)13-14-25(23)30)36(37(44)45)43(35(27)32)19-6-7-20-48-31(17-18-38(2,3)46)34(33)41-42(29)4/h8,10,12-16,22,31,46H,5-7,9,11,17-21H2,1-4H3,(H,44,45)
InChIKeySNUPARNCTJQMEM-UHFFFAOYSA-N
MW676.23 g/mol
LogP8.66
Rot. Bonds10

About 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 142591959) has the molecular formula C38H43ClFN3O5 and a molecular weight of 676.23 g/mol. Its IUPAC name is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 CID142591959
Molecular FormulaC38H43ClFN3O5
Molecular Weight676.23 g/mol
Exact Mass675.29
IUPAC Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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(CCC(C)(C)O)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H43ClFN3O5/c1-5-29-33-32-28(39)16-15-27-26(11-9-21-47-30-12-8-10-23-22-24(40)13-14-25(23)30)36(37(44)45)43(35(27)32)19-6-7-20-48-31(17-18-38(2,3)46)34(33)41-42(29)4/h8,10,12-16,22,31,46H,5-7,9,11,17-21H2,1-4H3,(H,44,45)
InChIKeySNUPARNCTJQMEM-UHFFFAOYSA-N
XLogP8.66
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.23
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 142591959) is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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(CCC(C)(C)O)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 SNUPARNCTJQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClFN3O5/c1-5-29-33-32-28(39)16-15-27-26(11-9-21-47-30-12-8-10-23-22-24(40)13-14-25(23)30)36(37(44)45)43(35(27)32)19-6-7-20-48-31(17-18-38(2,3)46)34(33)41-42(29)4/h8,10,12-16,22,31,46H,5-7,9,11,17-21H2,1-4H3,(H,44,45).
What are the key properties of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 676.23 g/mol, XLogP of 8.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(3-hydroxy-3-methylbutyl)-4-methyl-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 142591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).