20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

C31H19FN2S — CID 145442335

IUPAC20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7c6C=CNC7)ccc5sc4c3c2c1
InChIInChI=1S/C31H19FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-15,33-34H,16H2
InChIKeyFIVHDWGIIMRFJG-UHFFFAOYSA-N
MW470.57 g/mol
LogP8.72
Rot. Bonds1

About 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (PubChem CID 145442335) has the molecular formula C31H19FN2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
PubChem CID145442335
Molecular FormulaC31H19FN2S
Molecular Weight470.57 g/mol
Exact Mass470.13
IUPAC Name20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7c6C=CNC7)ccc5sc4c3c2c1
InChIInChI=1S/C31H19FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-15,33-34H,16H2
InChIKeyFIVHDWGIIMRFJG-UHFFFAOYSA-N
XLogP8.72
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene with MolForge

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Related Compounds

5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
7,20-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 161144591
1-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-9H-carbazole
CID 142570567
1-(4-dibenzothiophen-2-ylphenyl)-9H-carbazole
CID 142569531
3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
CID 87157791
boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
CID 159474235
4-[4-[7-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl]phenyl]dibenzothiophene
CID 169294012
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
CID 171590545
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162968
3,6-bis(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481

Frequently Asked Questions

What is the IUPAC name of 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (CID 145442335) is 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is Fc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7c6C=CNC7)ccc5sc4c3c2c1.
What is the InChIKey of 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The InChIKey is FIVHDWGIIMRFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-15,33-34H,16H2.
What are the key properties of 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene has a molecular weight of 470.57 g/mol, XLogP of 8.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 145442335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).