10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one

C29H20F2N4O4S — CID 71042023

IUPAC10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H20F2N4O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30/h2-13,15,35H,14H2,1H3,(H,33,36)
InChIKeyAKRKPYLJMKNEOI-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.29
Rot. Bonds1

About 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one

10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one (PubChem CID 71042023) has the molecular formula C29H20F2N4O4S and a molecular weight of 558.57 g/mol. Its IUPAC name is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one.

Molecular Properties

Compound Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
PubChem CID71042023
Molecular FormulaC29H20F2N4O4S
Molecular Weight558.57 g/mol
Exact Mass558.12
IUPAC Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H20F2N4O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30/h2-13,15,35H,14H2,1H3,(H,33,36)
InChIKeyAKRKPYLJMKNEOI-UHFFFAOYSA-N
XLogP5.29
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one (CID 71042023) is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one.
What is the SMILES notation for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The canonical SMILES for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.
What is the InChIKey of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The InChIKey is AKRKPYLJMKNEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O4S/c1-39-29-26-11-19(15-34-29)17-5-6-25-21(10-17)20(7-8-32-25)18-4-2-3-16(9-18)14-33-28(36)22-12-27(40(37,38)35-26)24(31)13-23(22)30/h2-13,15,35H,14H2,1H3,(H,33,36).
What are the key properties of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one has a molecular weight of 558.57 g/mol, XLogP of 5.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one is sourced from PubChem (CID 71042023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).