(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione

C44H52FN7O8S2 — CID 59549079

IUPAC(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione
SMILESCN1C/C=C\CNC(=O)Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3F)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C44H52FN7O8S2/c1-48-19-7-6-18-46-40(53)28-52-39-26-31(44(55)47-62(48,58)59)12-15-36(39)42(30-9-4-3-5-10-30)43(52)35-16-14-34(27-37(35)45)60-29-32-25-33(51-20-8-11-41(51)54)13-17-38(32)49-21-23-50(24-22-49)61(2,56)57/h6-7,12-17,25-27,30H,3-5,8-11,18-24,28-29H2,1-2H3,(H,46,53)(H,47,55)/b7-6-
InChIKeyOHYHXYWJFRXNFR-SREVYHEPSA-N
MW890.07 g/mol
LogP4.87
Rot. Bonds8

About (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione

(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione (PubChem CID 59549079) has the molecular formula C44H52FN7O8S2 and a molecular weight of 890.07 g/mol. Its IUPAC name is (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione.

Molecular Properties

Compound Name(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione
PubChem CID59549079
Molecular FormulaC44H52FN7O8S2
Molecular Weight890.07 g/mol
Exact Mass889.33
IUPAC Name(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione
SMILESCN1C/C=C\CNC(=O)Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3F)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C44H52FN7O8S2/c1-48-19-7-6-18-46-40(53)28-52-39-26-31(44(55)47-62(48,58)59)12-15-36(39)42(30-9-4-3-5-10-30)43(52)35-16-14-34(27-37(35)45)60-29-32-25-33(51-20-8-11-41(51)54)13-17-38(32)49-21-23-50(24-22-49)61(2,56)57/h6-7,12-17,25-27,30H,3-5,8-11,18-24,28-29H2,1-2H3,(H,46,53)(H,47,55)/b7-6-
InChIKeyOHYHXYWJFRXNFR-SREVYHEPSA-N
XLogP4.87
TPSA170.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500890.07
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione?
The IUPAC name of (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione (CID 59549079) is (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione.
What is the SMILES notation for (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione?
The canonical SMILES for (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione is CN1C/C=C\CNC(=O)Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCN(S(C)(=O)=O)CC4)cc3F)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione?
The InChIKey is OHYHXYWJFRXNFR-SREVYHEPSA-N. The full InChI is InChI=1S/C44H52FN7O8S2/c1-48-19-7-6-18-46-40(53)28-52-39-26-31(44(55)47-62(48,58)59)12-15-36(39)42(30-9-4-3-5-10-30)43(52)35-16-14-34(27-37(35)45)60-29-32-25-33(51-20-8-11-41(51)54)13-17-38(32)49-21-23-50(24-22-49)61(2,56)57/h6-7,12-17,25-27,30H,3-5,8-11,18-24,28-29H2,1-2H3,(H,46,53)(H,47,55)/b7-6-.
What are the key properties of (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione?
(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione has a molecular weight of 890.07 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione is sourced from PubChem (CID 59549079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).