(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

C45H53FN6O6S — CID 68503001

IUPAC(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C/CCNC5=O)c(F)c2)CC1
InChIInChI=1S/C45H53FN6O6S/c1-59(56,57)50-24-22-49(23-25-50)39-18-14-34(51-21-9-12-42(51)54)26-33(39)30-58-35-15-17-36(38(46)28-35)44-43(31-10-5-4-6-11-31)37-16-13-32-27-40(37)52(44)29-41(53)47-19-7-2-3-8-20-48-45(32)55/h2-3,13-18,26-28,31H,4-12,19-25,29-30H2,1H3,(H,47,53)(H,48,55)/b3-2+
InChIKeyWBNMCBSCIHXQRG-NSCUHMNNSA-N
MW825.02 g/mol
LogP6.48
Rot. Bonds8

About (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione

(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (PubChem CID 68503001) has the molecular formula C45H53FN6O6S and a molecular weight of 825.02 g/mol. Its IUPAC name is (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.

Molecular Properties

Compound Name(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
PubChem CID68503001
Molecular FormulaC45H53FN6O6S
Molecular Weight825.02 g/mol
Exact Mass824.37
IUPAC Name(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C/CCNC5=O)c(F)c2)CC1
InChIInChI=1S/C45H53FN6O6S/c1-59(56,57)50-24-22-49(23-25-50)39-18-14-34(51-21-9-12-42(51)54)26-33(39)30-58-35-15-17-36(38(46)28-35)44-43(31-10-5-4-6-11-31)37-16-13-32-27-40(37)52(44)29-41(53)47-19-7-2-3-8-20-48-45(32)55/h2-3,13-18,26-28,31H,4-12,19-25,29-30H2,1H3,(H,47,53)(H,48,55)/b3-2+
InChIKeyWBNMCBSCIHXQRG-NSCUHMNNSA-N
XLogP6.48
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The IUPAC name of (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione (CID 68503001) is (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione.
What is the SMILES notation for (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The canonical SMILES for (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is CS(=O)(=O)N1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C/CCNC5=O)c(F)c2)CC1.
What is the InChIKey of (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
The InChIKey is WBNMCBSCIHXQRG-NSCUHMNNSA-N. The full InChI is InChI=1S/C45H53FN6O6S/c1-59(56,57)50-24-22-49(23-25-50)39-18-14-34(51-21-9-12-42(51)54)26-33(39)30-58-35-15-17-36(38(46)28-35)44-43(31-10-5-4-6-11-31)37-16-13-32-27-40(37)52(44)29-41(53)47-19-7-2-3-8-20-48-45(32)55/h2-3,13-18,26-28,31H,4-12,19-25,29-30H2,1H3,(H,47,53)(H,48,55)/b3-2+.
What are the key properties of (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione?
(7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione has a molecular weight of 825.02 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione is sourced from PubChem (CID 68503001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).