20-fluoro-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

C29H21FN4O4S — CID 71472134

IUPAC20-fluoro-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)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H21FN4O4S/c1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27/h2-14,16,34H,15H2,1H3,(H,32,35)
InChIKeySQTOTPOPSLTYPN-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.16
Rot. Bonds1

About 20-fluoro-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

20-fluoro-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 71472134) has the molecular formula C29H21FN4O4S and a molecular weight of 540.58 g/mol. Its IUPAC name is 20-fluoro-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 Name20-fluoro-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 CID71472134
Molecular FormulaC29H21FN4O4S
Molecular Weight540.58 g/mol
Exact Mass540.13
IUPAC Name20-fluoro-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)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H21FN4O4S/c1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27/h2-14,16,34H,15H2,1H3,(H,32,35)
InChIKeySQTOTPOPSLTYPN-UHFFFAOYSA-N
XLogP5.16
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 20-fluoro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 20-fluoro-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 20-fluoro-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 71472134) is 20-fluoro-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 20-fluoro-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 20-fluoro-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)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13.
What is the InChIKey of 20-fluoro-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 SQTOTPOPSLTYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O4S/c1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27/h2-14,16,34H,15H2,1H3,(H,32,35).
What are the key properties of 20-fluoro-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?
20-fluoro-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 540.58 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-fluoro-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 71472134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).