21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid

C39H45ClFN5O6S — CID 142591669

IUPAC21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid
SMILESCCc1c2c(nn1C)C(N1CCOCC1)CCN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H45ClFN5O6S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-52-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-53(49,50)43(2)17-15-32(36(35)42-44(31)3)45-18-21-51-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48)
InChIKeySOSFJVGXMDRHJQ-UHFFFAOYSA-N
MW766.34 g/mol
LogP6.69
Rot. Bonds8

About 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid

21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid (PubChem CID 142591669) has the molecular formula C39H45ClFN5O6S and a molecular weight of 766.34 g/mol. Its IUPAC name is 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid.

Molecular Properties

Compound Name21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid
PubChem CID142591669
Molecular FormulaC39H45ClFN5O6S
Molecular Weight766.34 g/mol
Exact Mass765.28
IUPAC Name21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid
SMILESCCc1c2c(nn1C)C(N1CCOCC1)CCN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C39H45ClFN5O6S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-52-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-53(49,50)43(2)17-15-32(36(35)42-44(31)3)45-18-21-51-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48)
InChIKeySOSFJVGXMDRHJQ-UHFFFAOYSA-N
XLogP6.69
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.34
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid?
The IUPAC name of 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid (CID 142591669) is 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid.
What is the SMILES notation for 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid?
The canonical SMILES for 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid is CCc1c2c(nn1C)C(N1CCOCC1)CCN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31.
What is the InChIKey of 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid?
The InChIKey is SOSFJVGXMDRHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClFN5O6S/c1-4-31-35-34-30(40)14-13-29-28(9-6-20-52-33-10-5-8-25-24-26(41)11-12-27(25)33)38(39(47)48)46(37(29)34)16-7-23-53(49,50)43(2)17-15-32(36(35)42-44(31)3)45-18-21-51-22-19-45/h5,8,10-14,24,32H,4,6-7,9,15-23H2,1-3H3,(H,47,48).
What are the key properties of 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid?
21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid has a molecular weight of 766.34 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-3-ethyl-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,10-dimethyl-7-morpholin-4-yl-11,11-dioxo-11λ6-thia-4,5,10,15-tetrazatetracyclo[13.6.1.02,6.018,22]docosa-1(21),2,5,16,18(22),19-hexaene-16-carboxylic acid is sourced from PubChem (CID 142591669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).