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

C38H40ClF3N4O4 — CID 142591849

IUPAC19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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(CCN1CC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H40ClF3N4O4/c1-3-29-33-32-28(39)14-13-27-26(9-7-19-49-30-10-6-8-23-20-24(40)11-12-25(23)30)36(37(47)48)46(35(27)32)16-4-5-18-50-31(34(33)43-44(29)2)15-17-45-21-38(41,42)22-45/h6,8,10-14,20,31H,3-5,7,9,15-19,21-22H2,1-2H3,(H,47,48)
InChIKeyJZYOIBXKSDWGOE-UHFFFAOYSA-N
MW709.21 g/mol
LogP8.45
Rot. Bonds10

About 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 142591849) has the molecular formula C38H40ClF3N4O4 and a molecular weight of 709.21 g/mol. Its IUPAC name is 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 CID142591849
Molecular FormulaC38H40ClF3N4O4
Molecular Weight709.21 g/mol
Exact Mass708.27
IUPAC Name19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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(CCN1CC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H40ClF3N4O4/c1-3-29-33-32-28(39)14-13-27-26(9-7-19-49-30-10-6-8-23-20-24(40)11-12-25(23)30)36(37(47)48)46(35(27)32)16-4-5-18-50-31(34(33)43-44(29)2)15-17-45-21-38(41,42)22-45/h6,8,10-14,20,31H,3-5,7,9,15-19,21-22H2,1-2H3,(H,47,48)
InChIKeyJZYOIBXKSDWGOE-UHFFFAOYSA-N
XLogP8.45
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.21
LogP ≤ 58.45
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'}

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

US11440923, Example 47
CID 142591867
7-(1,5-dimethyl-3-(phenoxymethyl)-1H-pyrazol-4-yl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 68941543
Mcl1-IN-9
CID 118406988
7-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487976
7-(3-((4-borono-3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 121487984
US10533010, Example I-154
CID 118394779
5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]naphthalene-1-carboxylic acid
CID 118406932
5-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]naphthalene-1-carboxylic acid
CID 141721326
1-(2-Morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 68940388
3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-7-(3-((2-(dimethylamino)ethoxy)methyl)-1,5-dimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 90083070
3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid
CID 118394580
US10533010, Example I-155
CID 118394623

Frequently Asked Questions

What is the IUPAC name of 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 142591849) is 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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(CCN1CC(F)(F)C1)OCCCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 JZYOIBXKSDWGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N4O4/c1-3-29-33-32-28(39)14-13-27-26(9-7-19-49-30-10-6-8-23-20-24(40)11-12-25(23)30)36(37(47)48)46(35(27)32)16-4-5-18-50-31(34(33)43-44(29)2)15-17-45-21-38(41,42)22-45/h6,8,10-14,20,31H,3-5,7,9,15-19,21-22H2,1-2H3,(H,47,48).
What are the key properties of 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 709.21 g/mol, XLogP of 8.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-7-[2-(3,3-difluoroazetidin-1-yl)ethyl]-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-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 142591849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).