18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

C53H27FN4OS2 — CID 134276447

IUPAC18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
SMILESFc1ccc2c(c1)c1c3c4cc(-c5cccc6cnccc56)ccc4sc3c3ccccc3c1n2-c1nc(-c2ccc3oc4ccccc4c3c2)c2sc3ccccc3c2n1
InChIInChI=1S/C53H27FN4OS2/c54-31-18-19-41-39(26-31)46-47-40-24-28(32-13-7-8-30-27-55-23-22-33(30)32)17-21-45(40)60-51(47)36-11-2-1-10-35(36)50(46)58(41)53-56-48(52-49(57-53)37-12-4-6-15-44(37)61-52)29-16-20-43-38(25-29)34-9-3-5-14-42(34)59-43/h1-27H
InChIKeyBHNGRHGXGNZVOI-UHFFFAOYSA-N
MW818.96 g/mol
LogP15.38
Rot. Bonds3

About 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (PubChem CID 134276447) has the molecular formula C53H27FN4OS2 and a molecular weight of 818.96 g/mol. Its IUPAC name is 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

Molecular Properties

Compound Name18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
PubChem CID134276447
Molecular FormulaC53H27FN4OS2
Molecular Weight818.96 g/mol
Exact Mass818.16
IUPAC Name18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
SMILESFc1ccc2c(c1)c1c3c4cc(-c5cccc6cnccc56)ccc4sc3c3ccccc3c1n2-c1nc(-c2ccc3oc4ccccc4c3c2)c2sc3ccccc3c2n1
InChIInChI=1S/C53H27FN4OS2/c54-31-18-19-41-39(26-31)46-47-40-24-28(32-13-7-8-30-27-55-23-22-33(30)32)17-21-45(40)60-51(47)36-11-2-1-10-35(36)50(46)58(41)53-56-48(52-49(57-53)37-12-4-6-15-44(37)61-52)29-16-20-43-38(25-29)34-9-3-5-14-42(34)59-43/h1-27H
InChIKeyBHNGRHGXGNZVOI-UHFFFAOYSA-N
XLogP15.38
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?
The IUPAC name of 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (CID 134276447) is 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.
What is the SMILES notation for 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?
The canonical SMILES for 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is Fc1ccc2c(c1)c1c3c4cc(-c5cccc6cnccc56)ccc4sc3c3ccccc3c1n2-c1nc(-c2ccc3oc4ccccc4c3c2)c2sc3ccccc3c2n1.
What is the InChIKey of 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?
The InChIKey is BHNGRHGXGNZVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H27FN4OS2/c54-31-18-19-41-39(26-31)46-47-40-24-28(32-13-7-8-30-27-55-23-22-33(30)32)17-21-45(40)60-51(47)36-11-2-1-10-35(36)50(46)58(41)53-56-48(52-49(57-53)37-12-4-6-15-44(37)61-52)29-16-20-43-38(25-29)34-9-3-5-14-42(34)59-43/h1-27H.
What are the key properties of 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?
18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene has a molecular weight of 818.96 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is sourced from PubChem (CID 134276447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).