10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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

C28H19F2N5O4S — CID 71041954

IUPAC10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C28H19F2N5O4S/c1-39-28-25-8-17(14-34-28)16-2-3-24-20(7-16)19(4-5-32-24)18-6-15(11-31-13-18)12-33-27(36)21-9-26(40(37,38)35-25)23(30)10-22(21)29/h2-11,13-14,35H,12H2,1H3,(H,33,36)
InChIKeyGXDHTIMAUFICAI-UHFFFAOYSA-N
MW559.55 g/mol
LogP4.69
Rot. Bonds1

About 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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

10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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 (PubChem CID 71041954) has the molecular formula C28H19F2N5O4S and a molecular weight of 559.55 g/mol. Its IUPAC name is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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.

Molecular Properties

Compound Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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
PubChem CID71041954
Molecular FormulaC28H19F2N5O4S
Molecular Weight559.55 g/mol
Exact Mass559.11
IUPAC Name10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIInChI=1S/C28H19F2N5O4S/c1-39-28-25-8-17(14-34-28)16-2-3-24-20(7-16)19(4-5-32-24)18-6-15(11-31-13-18)12-33-27(36)21-9-26(40(37,38)35-25)23(30)10-22(21)29/h2-11,13-14,35H,12H2,1H3,(H,33,36)
InChIKeyGXDHTIMAUFICAI-UHFFFAOYSA-N
XLogP4.69
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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 with MolForge

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Related Compounds

Omipalisib
CID 25167777
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
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
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178112
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
2,4-difluoro-N-[2-(methyloxy)-5-(4-oxo-3-phenyl-3,4-dihydro-6-quinazolinyl)-3-pyridinyl]benzenesulfonamide
CID 59613739

Frequently Asked Questions

What is the IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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?
The IUPAC name of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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) is 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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.
What is the SMILES notation for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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?
The canonical SMILES for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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 is COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13.
What is the InChIKey of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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?
The InChIKey is GXDHTIMAUFICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O4S/c1-39-28-25-8-17(14-34-28)16-2-3-24-20(7-16)19(4-5-32-24)18-6-15(11-31-13-18)12-33-27(36)21-9-26(40(37,38)35-25)23(30)10-22(21)29/h2-11,13-14,35H,12H2,1H3,(H,33,36).
What are the key properties of 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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?
10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-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 has a molecular weight of 559.55 g/mol, XLogP of 4.69, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-difluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-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 is sourced from PubChem (CID 71041954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).