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

C31H35ClFN3O4 — CID 142591550

IUPAC15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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)COCCCCn1c(C(=O)O)c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(F)c-2c31
InChIInChI=1S/C31H35ClFN3O4/c1-5-25-27-24(34-35(25)4)17-39-13-7-6-12-36-29-22(10-11-23(33)26(27)29)21(30(36)31(37)38)9-8-14-40-20-15-18(2)28(32)19(3)16-20/h10-11,15-16H,5-9,12-14,17H2,1-4H3,(H,37,38)
InChIKeyPPEHYVWZZWCXTO-UHFFFAOYSA-N
MW568.09 g/mol
LogP7.03
Rot. Bonds7

About 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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

15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 142591550) has the molecular formula C31H35ClFN3O4 and a molecular weight of 568.09 g/mol. Its IUPAC name is 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 Name15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 CID142591550
Molecular FormulaC31H35ClFN3O4
Molecular Weight568.09 g/mol
Exact Mass567.23
IUPAC Name15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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)COCCCCn1c(C(=O)O)c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(F)c-2c31
InChIInChI=1S/C31H35ClFN3O4/c1-5-25-27-24(34-35(25)4)17-39-13-7-6-12-36-29-22(10-11-23(33)26(27)29)21(30(36)31(37)38)9-8-14-40-20-15-18(2)28(32)19(3)16-20/h10-11,15-16H,5-9,12-14,17H2,1-4H3,(H,37,38)
InChIKeyPPEHYVWZZWCXTO-UHFFFAOYSA-N
XLogP7.03
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 57.03
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'}

Analyze 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 with MolForge

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Related Compounds

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
3-ethyl-23-fluoro-19-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591429
3-ethyl-23-fluoro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 142591409
3-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 155123796
N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 160788648
15-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-3-ethyl-19-fluoro-4,8-dimethyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591507
3-ethyl-19-fluoro-5-methyl-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-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 142591479
19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-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;pentane
CID 167688865
19-chloro-3-ethyl-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 142591896
N-ethylethanamine;19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-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 160634893
methane;N-methylethanamine;4-methyl-3-(morpholin-4-ylmethyl)-15-(3-naphthalen-1-yloxypropyl)-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 159934594
15-(2-hydroxyethyl)-3,4-dimethyl-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 146444248

Frequently Asked Questions

What is the IUPAC name of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 142591550) is 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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)COCCCCn1c(C(=O)O)c(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(F)c-2c31.
What is the InChIKey of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 PPEHYVWZZWCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O4/c1-5-25-27-24(34-35(25)4)17-39-13-7-6-12-36-29-22(10-11-23(33)26(27)29)21(30(36)31(37)38)9-8-14-40-20-15-18(2)28(32)19(3)16-20/h10-11,15-16H,5-9,12-14,17H2,1-4H3,(H,37,38).
What are the key properties of 15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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?
15-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-19-fluoro-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 568.09 g/mol, XLogP of 7.03, 7 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]-3-ethyl-19-fluoro-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 142591550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).