ethyl 19-chloro-3-ethyl-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-carboxylate

C36H40ClFN4O3 — CID 142591087

IUPACethyl 19-chloro-3-ethyl-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-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCN(C)Cc1nn(C)c(CC)c1-3
InChIInChI=1S/C36H40ClFN4O3/c1-5-30-33-29(39-41(30)4)22-40(3)18-7-8-19-42-34-27(16-17-28(37)32(33)34)26(35(42)36(43)44-6-2)12-10-20-45-31-13-9-11-23-21-24(38)14-15-25(23)31/h9,11,13-17,21H,5-8,10,12,18-20,22H2,1-4H3
InChIKeySRNQQTOTRNWSMI-UHFFFAOYSA-N
MW631.19 g/mol
LogP7.96
Rot. Bonds8

About ethyl 19-chloro-3-ethyl-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-carboxylate

ethyl 19-chloro-3-ethyl-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-carboxylate (PubChem CID 142591087) has the molecular formula C36H40ClFN4O3 and a molecular weight of 631.19 g/mol. Its IUPAC name is ethyl 19-chloro-3-ethyl-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-carboxylate.

Molecular Properties

Compound Nameethyl 19-chloro-3-ethyl-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-carboxylate
PubChem CID142591087
Molecular FormulaC36H40ClFN4O3
Molecular Weight631.19 g/mol
Exact Mass630.28
IUPAC Nameethyl 19-chloro-3-ethyl-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-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCN(C)Cc1nn(C)c(CC)c1-3
InChIInChI=1S/C36H40ClFN4O3/c1-5-30-33-29(39-41(30)4)22-40(3)18-7-8-19-42-34-27(16-17-28(37)32(33)34)26(35(42)36(43)44-6-2)12-10-20-45-31-13-9-11-23-21-24(38)14-15-25(23)31/h9,11,13-17,21H,5-8,10,12,18-20,22H2,1-4H3
InChIKeySRNQQTOTRNWSMI-UHFFFAOYSA-N
XLogP7.96
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.19
LogP ≤ 57.96
H-Bond Donors ≤ 50
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 ethyl 19-chloro-3-ethyl-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-carboxylate with MolForge

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Related Compounds

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
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-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 142591246
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-10-(2,2,3,3-tetrafluoropropyl)-4,5,10,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591138
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-9,9-dioxo-9λ6-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;N-ethylethanamine
CID 166746729
ethyl (2'R,7R)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-2'-(morpholin-4-ylmethyl)spiro[8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-7,1'-cyclopropane]-14-carboxylate
CID 155725316
ethyl 23-chloro-19-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4-dimethyl-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-carboxylate
CID 142591435
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
[19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaen-14-yl]-ethoxymethanol
CID 166724696
ethyl (10Z)-19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-(3-morpholin-4-ylpropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,10,14,16(20),17-heptaene-14-carboxylate
CID 142591968
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 19-chloro-3-ethyl-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-carboxylate?
The IUPAC name of ethyl 19-chloro-3-ethyl-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-carboxylate (CID 142591087) is ethyl 19-chloro-3-ethyl-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-carboxylate.
What is the SMILES notation for ethyl 19-chloro-3-ethyl-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-carboxylate?
The canonical SMILES for ethyl 19-chloro-3-ethyl-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-carboxylate is CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c3c2n1CCCCN(C)Cc1nn(C)c(CC)c1-3.
What is the InChIKey of ethyl 19-chloro-3-ethyl-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-carboxylate?
The InChIKey is SRNQQTOTRNWSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN4O3/c1-5-30-33-29(39-41(30)4)22-40(3)18-7-8-19-42-34-27(16-17-28(37)32(33)34)26(35(42)36(43)44-6-2)12-10-20-45-31-13-9-11-23-21-24(38)14-15-25(23)31/h9,11,13-17,21H,5-8,10,12,18-20,22H2,1-4H3.
What are the key properties of ethyl 19-chloro-3-ethyl-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-carboxylate?
ethyl 19-chloro-3-ethyl-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-carboxylate has a molecular weight of 631.19 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 19-chloro-3-ethyl-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-carboxylate is sourced from PubChem (CID 142591087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).