15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

C30H33ClFN3O4 — CID 167149187

IUPAC15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C30H33ClFN3O4/c1-4-23-26-24(34-33-23)16-38-12-6-5-11-35-28-21(9-10-22(32)25(26)28)20(29(35)30(36)37)8-7-13-39-19-14-17(2)27(31)18(3)15-19/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H,33,34)(H,36,37)
InChIKeyPZHUPIFFWOYUQM-UHFFFAOYSA-N
MW554.06 g/mol
LogP7.02
Rot. Bonds7

About 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 167149187) has the molecular formula C30H33ClFN3O4 and a molecular weight of 554.06 g/mol. Its IUPAC name is 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

Compound Name15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
PubChem CID167149187
Molecular FormulaC30H33ClFN3O4
Molecular Weight554.06 g/mol
Exact Mass553.21
IUPAC Name15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
SMILESCCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C30H33ClFN3O4/c1-4-23-26-24(34-33-23)16-38-12-6-5-11-35-28-21(9-10-22(32)25(26)28)20(29(35)30(36)37)8-7-13-39-19-14-17(2)27(31)18(3)15-19/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H,33,34)(H,36,37)
InChIKeyPZHUPIFFWOYUQM-UHFFFAOYSA-N
XLogP7.02
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The IUPAC name of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (CID 167149187) is 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.
What is the SMILES notation for 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The canonical SMILES for 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is CCc1n[nH]c2c1-c1c(F)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(c13)CCCCOC2.
What is the InChIKey of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
The InChIKey is PZHUPIFFWOYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O4/c1-4-23-26-24(34-33-23)16-38-12-6-5-11-35-28-21(9-10-22(32)25(26)28)20(29(35)30(36)37)8-7-13-39-19-14-17(2)27(31)18(3)15-19/h9-10,14-15H,4-8,11-13,16H2,1-3H3,(H,33,34)(H,36,37).
What are the key properties of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?
15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 554.06 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 167149187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).