19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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

C39H45ClFN5O5S — CID 142591651

IUPAC19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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
SMILESCCc1c2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H45ClFN5O5S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-51-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-52(49)44(3)32(36(35)42-43(31)2)15-17-45-18-21-50-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48)
InChIKeyHBYNIRIJMNNPHV-UHFFFAOYSA-N
MW750.34 g/mol
LogP7.02
Rot. Bonds10

About 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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

19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 (PubChem CID 142591651) has the molecular formula C39H45ClFN5O5S and a molecular weight of 750.34 g/mol. Its IUPAC name is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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.

Molecular Properties

Compound Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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
PubChem CID142591651
Molecular FormulaC39H45ClFN5O5S
Molecular Weight750.34 g/mol
Exact Mass749.28
IUPAC Name19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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
SMILESCCc1c2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H45ClFN5O5S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-51-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-52(49)44(3)32(36(35)42-43(31)2)15-17-45-18-21-50-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48)
InChIKeyHBYNIRIJMNNPHV-UHFFFAOYSA-N
XLogP7.02
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.34
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 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
A-1210477
CID 66575373
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
7-(1,3-Dimethyl-5-((4-(4-(methylsulfonyl)piperazin-1-YL)phenoxy)methyl)-1H-pyrazol-4-YL)-1-(2-morpholinoethyl)-3-(3-(naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 118734957
US11596639, Example 201
CID 141721060
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
7-[5-[[4-(4-Ethylsulfonylpiperazin-1-yl)phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 118734958

Frequently Asked Questions

What is the IUPAC name of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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?
The IUPAC name of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 142591651) is 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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.
What is the SMILES notation for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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?
The canonical SMILES for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 is CCc1c2c(nn1C)C(CCN1CCOCC1)N(C)S(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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?
The InChIKey is HBYNIRIJMNNPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClFN5O5S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-51-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-52(49)44(3)32(36(35)42-43(31)2)15-17-45-18-21-50-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48).
What are the key properties of 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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?
19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 has a molecular weight of 750.34 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-7-(2-morpholin-4-ylethyl)-9-oxo-9λ4-thia-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 is sourced from PubChem (CID 142591651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).