21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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

C38H43ClFN5O6S — CID 142591701

IUPAC21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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
SMILESCc1c2c(nn1C)C(N1CCOCC1)CCN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H43ClFN5O6S/c1-24-33-34-30(39)13-12-29-28(8-5-19-51-32-9-4-7-25-23-26(40)10-11-27(25)32)37(38(46)47)45(36(29)34)15-6-22-52(48,49)42(2)16-14-31(35(33)41-43(24)3)44-17-20-50-21-18-44/h4,7,9-13,23,31H,5-6,8,14-22H2,1-3H3,(H,46,47)
InChIKeyYJOFFNJPBZSEHT-UHFFFAOYSA-N
MW752.31 g/mol
LogP6.43
Rot. Bonds7

About 21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 142591701) has the molecular formula C38H43ClFN5O6S and a molecular weight of 752.31 g/mol. Its IUPAC name is 21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 CID142591701
Molecular FormulaC38H43ClFN5O6S
Molecular Weight752.31 g/mol
Exact Mass751.26
IUPAC Name21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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
SMILESCc1c2c(nn1C)C(N1CCOCC1)CCN(C)S(=O)(=O)CCCn1c(C(=O)O)c(CCCOc3cccc4cc(F)ccc34)c3ccc(Cl)c-2c31
InChIInChI=1S/C38H43ClFN5O6S/c1-24-33-34-30(39)13-12-29-28(8-5-19-51-32-9-4-7-25-23-26(40)10-11-27(25)32)37(38(46)47)45(36(29)34)15-6-22-52(48,49)42(2)16-14-31(35(33)41-43(24)3)44-17-20-50-21-18-44/h4,7,9-13,23,31H,5-6,8,14-22H2,1-3H3,(H,46,47)
InChIKeyYJOFFNJPBZSEHT-UHFFFAOYSA-N
XLogP6.43
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.31
LogP ≤ 56.43
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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 142591701) is 21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 Cc1c2c(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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 YJOFFNJPBZSEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClFN5O6S/c1-24-33-34-30(39)13-12-29-28(8-5-19-51-32-9-4-7-25-23-26(40)10-11-27(25)32)37(38(46)47)45(36(29)34)15-6-22-52(48,49)42(2)16-14-31(35(33)41-43(24)3)44-17-20-50-21-18-44/h4,7,9-13,23,31H,5-6,8,14-22H2,1-3H3,(H,46,47).
What are the key properties of 21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 752.31 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-17-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,10-trimethyl-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 142591701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).