31-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 71472135

IUPAC31-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)NCc1cccc(c1F)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H21FN4O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26/h2-14,16,34H,15H2,1H3,(H,32,35)
InChIKeyXQGSZTFWLXGLGS-UHFFFAOYSA-N
MW540.58 g/mol
LogP5.16
Rot. Bonds1

About 31-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

31-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 71472135) has the molecular formula C29H21FN4O4S and a molecular weight of 540.58 g/mol. Its IUPAC name is 31-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 Name31-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 CID71472135
Molecular FormulaC29H21FN4O4S
Molecular Weight540.58 g/mol
Exact Mass540.13
IUPAC Name31-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)NCc1cccc(c1F)-c1ccnc3ccc-2cc13
InChIInChI=1S/C29H21FN4O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26/h2-14,16,34H,15H2,1H3,(H,32,35)
InChIKeyXQGSZTFWLXGLGS-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 31-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

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Related Compounds

N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 57404800
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2-methylbenzenesulfonamide
CID 57404801
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]pyridine-3-sulfonamide
CID 57405485
N-[5-(2-amino-4-oxo-3-phenyl-quinazolin-6-yl)-2-methoxy-3-pyridyl]-2,4-difluoro-benzenesulfonamide
CID 57406164
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 58441681
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[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 71041954
5-Methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[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 71042022
2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 74539862
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methoxyquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 137647250
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162644684
N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-3-methylbenzenesulfonamide
CID 57404804

Frequently Asked Questions

What is the IUPAC name of 31-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 31-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 71472135) is 31-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 31-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 31-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)NCc1cccc(c1F)-c1ccnc3ccc-2cc13.
What is the InChIKey of 31-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 XQGSZTFWLXGLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26/h2-14,16,34H,15H2,1H3,(H,32,35).
What are the key properties of 31-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?
31-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 31-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 71472135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).