N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide

C27H23F2N5O6S — CID 129029738

IUPACN-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide
SMILESCS(=O)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C27H23F2N5O6S/c1-41(38,33-24(35)14-34-26(36)5-6-27(34)37)15-16-9-23-31-22-12-19(20(29)13-30-22)18-4-3-17(28)11-21(18)39-7-2-8-40-25(10-16)32-23/h3-6,9-13H,2,7-8,14-15H2,1H3,(H,30,31,32)
InChIKeyYQLKRCVHOIKSGT-UHFFFAOYSA-N
MW583.57 g/mol
LogP3.38
Rot. Bonds4

About N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide

N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide (PubChem CID 129029738) has the molecular formula C27H23F2N5O6S and a molecular weight of 583.57 g/mol. Its IUPAC name is N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide
PubChem CID129029738
Molecular FormulaC27H23F2N5O6S
Molecular Weight583.57 g/mol
Exact Mass583.13
IUPAC NameN-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide
SMILESCS(=O)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C27H23F2N5O6S/c1-41(38,33-24(35)14-34-26(36)5-6-27(34)37)15-16-9-23-31-22-12-19(20(29)13-30-22)18-4-3-17(28)11-21(18)39-7-2-8-40-25(10-16)32-23/h3-6,9-13H,2,7-8,14-15H2,1H3,(H,30,31,32)
InChIKeyYQLKRCVHOIKSGT-UHFFFAOYSA-N
XLogP3.38
TPSA140.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide?
The IUPAC name of N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide (CID 129029738) is N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide.
What is the SMILES notation for N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide?
The canonical SMILES for N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide is CS(=O)(Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2)=NC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide?
The InChIKey is YQLKRCVHOIKSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O6S/c1-41(38,33-24(35)14-34-26(36)5-6-27(34)37)15-16-9-23-31-22-12-19(20(29)13-30-22)18-4-3-17(28)11-21(18)39-7-2-8-40-25(10-16)32-23/h3-6,9-13H,2,7-8,14-15H2,1H3,(H,30,31,32).
What are the key properties of N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide?
N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide has a molecular weight of 583.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide is sourced from PubChem (CID 129029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).