15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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 142591489

IUPAC15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(c(F)ccc24)-c2c(C)nn(C)c2COCCCC3)cc(C)c1Cl
InChIInChI=1S/C30H33ClFN3O4/c1-17-14-20(15-18(2)27(17)31)39-13-7-8-21-22-9-10-23(32)26-25-19(3)33-34(4)24(25)16-38-12-6-5-11-35(28(22)26)29(21)30(36)37/h9-10,14-15H,5-8,11-13,16H2,1-4H3,(H,36,37)
InChIKeyCMGKPTHVMDFYGM-UHFFFAOYSA-N
MW554.06 g/mol
LogP6.78
Rot. Bonds6

About 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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 142591489) 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]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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 CID142591489
Molecular FormulaC30H33ClFN3O4
Molecular Weight554.06 g/mol
Exact Mass553.21
IUPAC Name15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(c(F)ccc24)-c2c(C)nn(C)c2COCCCC3)cc(C)c1Cl
InChIInChI=1S/C30H33ClFN3O4/c1-17-14-20(15-18(2)27(17)31)39-13-7-8-21-22-9-10-23(32)26-25-19(3)33-34(4)24(25)16-38-12-6-5-11-35(28(22)26)29(21)30(36)37/h9-10,14-15H,5-8,11-13,16H2,1-4H3,(H,36,37)
InChIKeyCMGKPTHVMDFYGM-UHFFFAOYSA-N
XLogP6.78
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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 142591489) is 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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 Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(F)ccc24)-c2c(C)nn(C)c2COCCCC3)cc(C)c1Cl.
What is the InChIKey of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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 CMGKPTHVMDFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O4/c1-17-14-20(15-18(2)27(17)31)39-13-7-8-21-22-9-10-23(32)26-25-19(3)33-34(4)24(25)16-38-12-6-5-11-35(28(22)26)29(21)30(36)37/h9-10,14-15H,5-8,11-13,16H2,1-4H3,(H,36,37).
What are the key properties of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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]-19-fluoro-3,5-dimethyl-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 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-19-fluoro-3,5-dimethyl-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 142591489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).