bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate

C43H36F2N6O6 — CID 163408876

IUPACbis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)Oc5ccc6[nH]c7c(c6c5)CCN5C(=O)c6cc(F)ccc6N(C)C75)cc34)C21
InChIInChI=1S/C43H36F2N6O6/c1-48-34-12-6-22(44)18-30(34)42(54)50-16-14-26-28-20-24(8-10-32(28)46-38(26)40(48)50)56-36(52)4-3-5-37(53)57-25-9-11-33-29(21-25)27-15-17-51-41(39(27)47-33)49(2)35-13-7-23(45)19-31(35)43(51)55/h6-13,18-21,40-41,46-47H,3-5,14-17H2,1-2H3
InChIKeySEGHRBDHWNUBHD-UHFFFAOYSA-N
MW770.79 g/mol
LogP6.90
Rot. Bonds6

About bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate

bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate (PubChem CID 163408876) has the molecular formula C43H36F2N6O6 and a molecular weight of 770.79 g/mol. Its IUPAC name is bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate.

Molecular Properties

Compound Namebis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate
PubChem CID163408876
Molecular FormulaC43H36F2N6O6
Molecular Weight770.79 g/mol
Exact Mass770.27
IUPAC Namebis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)Oc5ccc6[nH]c7c(c6c5)CCN5C(=O)c6cc(F)ccc6N(C)C75)cc34)C21
InChIInChI=1S/C43H36F2N6O6/c1-48-34-12-6-22(44)18-30(34)42(54)50-16-14-26-28-20-24(8-10-32(28)46-38(26)40(48)50)56-36(52)4-3-5-37(53)57-25-9-11-33-29(21-25)27-15-17-51-41(39(27)47-33)49(2)35-13-7-23(45)19-31(35)43(51)55/h6-13,18-21,40-41,46-47H,3-5,14-17H2,1-2H3
InChIKeySEGHRBDHWNUBHD-UHFFFAOYSA-N
XLogP6.90
TPSA131.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate?
The IUPAC name of bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate (CID 163408876) is bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate.
What is the SMILES notation for bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate?
The canonical SMILES for bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCCC(=O)Oc5ccc6[nH]c7c(c6c5)CCN5C(=O)c6cc(F)ccc6N(C)C75)cc34)C21.
What is the InChIKey of bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate?
The InChIKey is SEGHRBDHWNUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2N6O6/c1-48-34-12-6-22(44)18-30(34)42(54)50-16-14-26-28-20-24(8-10-32(28)46-38(26)40(48)50)56-36(52)4-3-5-37(53)57-25-9-11-33-29(21-25)27-15-17-51-41(39(27)47-33)49(2)35-13-7-23(45)19-31(35)43(51)55/h6-13,18-21,40-41,46-47H,3-5,14-17H2,1-2H3.
What are the key properties of bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate?
bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate has a molecular weight of 770.79 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(17-fluoro-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-7-yl) pentanedioate is sourced from PubChem (CID 163408876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).