19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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

C36H39ClFN3O5 — CID 142591893

IUPAC19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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(CCOC)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C36H39ClFN3O5/c1-4-28-32-31-27(37)15-14-26-25(10-8-19-45-29-11-7-9-22-21-23(38)12-13-24(22)29)35(36(42)43)41(34(26)31)17-5-6-18-46-30(16-20-44-3)33(32)39-40(28)2/h7,9,11-15,21,30H,4-6,8,10,16-20H2,1-3H3,(H,42,43)
InChIKeyULHMAHZGCJFFEN-UHFFFAOYSA-N
MW648.18 g/mol
LogP8.15
Rot. Bonds10

About 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-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 142591893) has the molecular formula C36H39ClFN3O5 and a molecular weight of 648.18 g/mol. Its IUPAC name is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-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 CID142591893
Molecular FormulaC36H39ClFN3O5
Molecular Weight648.18 g/mol
Exact Mass647.26
IUPAC Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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(CCOC)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C36H39ClFN3O5/c1-4-28-32-31-27(37)15-14-26-25(10-8-19-45-29-11-7-9-22-21-23(38)12-13-24(22)29)35(36(42)43)41(34(26)31)17-5-6-18-46-30(16-20-44-3)33(32)39-40(28)2/h7,9,11-15,21,30H,4-6,8,10,16-20H2,1-3H3,(H,42,43)
InChIKeyULHMAHZGCJFFEN-UHFFFAOYSA-N
XLogP8.15
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 58.15
H-Bond Donors ≤ 51
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-(2-methoxyethyl)-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-(2-methoxyethyl)-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 142591893) is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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(CCOC)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-(2-methoxyethyl)-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 ULHMAHZGCJFFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN3O5/c1-4-28-32-31-27(37)15-14-26-25(10-8-19-45-29-11-7-9-22-21-23(38)12-13-24(22)29)35(36(42)43)41(34(26)31)17-5-6-18-46-30(16-20-44-3)33(32)39-40(28)2/h7,9,11-15,21,30H,4-6,8,10,16-20H2,1-3H3,(H,42,43).
What are the key properties of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methoxyethyl)-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-(2-methoxyethyl)-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 648.18 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 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-(2-methoxyethyl)-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 142591893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).