12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

C26H18FN5O4S2 — CID 71041949

IUPAC12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(F)cc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H18FN5O4S2/c1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)16-5-14(6-18(27)7-16)11-28-25(33)15-3-2-4-19(8-15)38(34,35)32-21/h2-10,12-13,32H,11H2,1H3,(H,28,33)
InChIKeyRWBKLALQNIBVPI-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.61
Rot. Bonds1

About 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one

12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (PubChem CID 71041949) has the molecular formula C26H18FN5O4S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.

Molecular Properties

Compound Name12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
PubChem CID71041949
Molecular FormulaC26H18FN5O4S2
Molecular Weight547.59 g/mol
Exact Mass547.08
IUPAC Name12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(F)cc(c1)-c1ncnc3cc-2sc13
InChIInChI=1S/C26H18FN5O4S2/c1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)16-5-14(6-18(27)7-16)11-28-25(33)15-3-2-4-19(8-15)38(34,35)32-21/h2-10,12-13,32H,11H2,1H3,(H,28,33)
InChIKeyRWBKLALQNIBVPI-UHFFFAOYSA-N
XLogP4.61
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The IUPAC name of 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one (CID 71041949) is 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one.
What is the SMILES notation for 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The canonical SMILES for 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(F)cc(c1)-c1ncnc3cc-2sc13.
What is the InChIKey of 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
The InChIKey is RWBKLALQNIBVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O4S2/c1-36-26-21-9-17(12-29-26)22-10-20-24(37-22)23(31-13-30-20)16-5-14(6-18(27)7-16)11-28-25(33)15-3-2-4-19(8-15)38(34,35)32-21/h2-10,12-13,32H,11H2,1H3,(H,28,33).
What are the key properties of 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one?
12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one has a molecular weight of 547.59 g/mol, XLogP of 4.61, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-26-methoxy-23,23-dioxo-3,23λ6-dithia-6,8,16,24,27-pentazahexacyclo[23.3.1.12,5.110,14.118,22.04,9]dotriaconta-1(29),2(32),4,6,8,10,12,14(31),18(30),19,21,25,27-tridecaen-17-one is sourced from PubChem (CID 71041949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).