3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline

C36H14F4N2S4 — CID 138554443

IUPAC3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline
SMILESFc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9ccccc9c8F)sc7cc6sc5c4cc3c2F)ncc2ccccc12
InChIInChI=1S/C36H14F4N2S4/c37-27-17-7-3-1-5-15(17)13-41-31(27)35-29(39)19-9-21-25(11-23(19)45-35)43-34-22-10-20-24(12-26(22)44-33(21)34)46-36(30(20)40)32-28(38)18-8-4-2-6-16(18)14-42-32/h1-14H
InChIKeyASFOFYGARIMTKW-UHFFFAOYSA-N
MW678.78 g/mol
LogP12.69
Rot. Bonds2

About 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline

3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline (PubChem CID 138554443) has the molecular formula C36H14F4N2S4 and a molecular weight of 678.78 g/mol. Its IUPAC name is 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline.

Molecular Properties

Compound Name3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline
PubChem CID138554443
Molecular FormulaC36H14F4N2S4
Molecular Weight678.78 g/mol
Exact Mass678.00
IUPAC Name3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline
SMILESFc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9ccccc9c8F)sc7cc6sc5c4cc3c2F)ncc2ccccc12
InChIInChI=1S/C36H14F4N2S4/c37-27-17-7-3-1-5-15(17)13-41-31(27)35-29(39)19-9-21-25(11-23(19)45-35)43-34-22-10-20-24(12-26(22)44-33(21)34)46-36(30(20)40)32-28(38)18-8-4-2-6-16(18)14-42-32/h1-14H
InChIKeyASFOFYGARIMTKW-UHFFFAOYSA-N
XLogP12.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline?
The IUPAC name of 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline (CID 138554443) is 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline.
What is the SMILES notation for 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline?
The canonical SMILES for 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline is Fc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9ccccc9c8F)sc7cc6sc5c4cc3c2F)ncc2ccccc12.
What is the InChIKey of 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline?
The InChIKey is ASFOFYGARIMTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F4N2S4/c37-27-17-7-3-1-5-15(17)13-41-31(27)35-29(39)19-9-21-25(11-23(19)45-35)43-34-22-10-20-24(12-26(22)44-33(21)34)46-36(30(20)40)32-28(38)18-8-4-2-6-16(18)14-42-32/h1-14H.
What are the key properties of 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline?
3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline has a molecular weight of 678.78 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,16-difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline is sourced from PubChem (CID 138554443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).