17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

C41H45ClFN5O5 — CID 166899139

IUPAC17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
SMILESCOCCOCCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(C)c(C)nn1CCCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C41H45ClFN5O5/c1-25-26(2)44-48-15-5-7-30-24-31(46(3)45-30)11-9-27-21-28-23-29(43)10-12-32(28)36(22-27)53-17-6-8-33-34-13-14-35(42)37(38(25)48)39(34)47(40(33)41(49)50)16-18-52-20-19-51-4/h10,12-14,21-24H,5-9,11,15-20H2,1-4H3,(H,49,50)
InChIKeyCMTJGCNXNFYTLT-UHFFFAOYSA-N
MW742.29 g/mol
LogP7.91
Rot. Bonds7

About 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid (PubChem CID 166899139) has the molecular formula C41H45ClFN5O5 and a molecular weight of 742.29 g/mol. Its IUPAC name is 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

Molecular Properties

Compound Name17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
PubChem CID166899139
Molecular FormulaC41H45ClFN5O5
Molecular Weight742.29 g/mol
Exact Mass741.31
IUPAC Name17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
SMILESCOCCOCCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(C)c(C)nn1CCCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2
InChIInChI=1S/C41H45ClFN5O5/c1-25-26(2)44-48-15-5-7-30-24-31(46(3)45-30)11-9-27-21-28-23-29(43)10-12-32(28)36(22-27)53-17-6-8-33-34-13-14-35(42)37(38(25)48)39(34)47(40(33)41(49)50)16-18-52-20-19-51-4/h10,12-14,21-24H,5-9,11,15-20H2,1-4H3,(H,49,50)
InChIKeyCMTJGCNXNFYTLT-UHFFFAOYSA-N
XLogP7.91
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.29
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid with MolForge

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Related Compounds

17-Chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo(27.7.1.14,7.011,15.016,21.020,24.030,35)octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
CID 131634760
US11440923, Example 47
CID 142591867
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
US11596639, Example 470
CID 141721296
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
US11596639, Example 201
CID 141721060
US11596639, Example 607
CID 141721249
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
US11596639, Example 178
CID 141721385
6-[3-Chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-10-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-6,7,8,9-tetrahydroazepino[1,2-a]indol-9-yl]-1-methylindole-4-carboxylic acid
CID 145956354
14,17-Dichloro-5,13,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
CID 155519264

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The IUPAC name of 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid (CID 166899139) is 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid.
What is the SMILES notation for 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The canonical SMILES for 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid is COCCOCCn1c(C(=O)O)c2c3ccc(Cl)c(c31)-c1c(C)c(C)nn1CCCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCC2.
What is the InChIKey of 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
The InChIKey is CMTJGCNXNFYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN5O5/c1-25-26(2)44-48-15-5-7-30-24-31(46(3)45-30)11-9-27-21-28-23-29(43)10-12-32(28)36(22-27)53-17-6-8-33-34-13-14-35(42)37(38(25)48)39(34)47(40(33)41(49)50)16-18-52-20-19-51-4/h10,12-14,21-24H,5-9,11,15-20H2,1-4H3,(H,49,50).
What are the key properties of 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?
17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid has a molecular weight of 742.29 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-33-fluoro-22-[2-(2-methoxyethoxy)ethyl]-5,13,14-trimethyl-28-oxa-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid is sourced from PubChem (CID 166899139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).