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

C36H16F2N2S4 — CID 138554440

IUPAC4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline
SMILESFc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9ccccc9c8F)cc7cc6sc5c4cc3s2)ncc2ccccc12
InChIInChI=1S/C36H16F2N2S4/c37-31-21-7-3-1-5-17(21)15-39-33(31)29-11-19-9-27-23(13-25(19)41-29)35-36(43-27)24-14-26-20(10-28(24)44-35)12-30(42-26)34-32(38)22-8-4-2-6-18(22)16-40-34/h1-16H
InChIKeyMAHURBWLAWOIPE-UHFFFAOYSA-N
MW642.80 g/mol
LogP12.41
Rot. Bonds2

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

4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline (PubChem CID 138554440) has the molecular formula C36H16F2N2S4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline.

Molecular Properties

Compound Name4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline
PubChem CID138554440
Molecular FormulaC36H16F2N2S4
Molecular Weight642.80 g/mol
Exact Mass642.02
IUPAC Name4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline
SMILESFc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9ccccc9c8F)cc7cc6sc5c4cc3s2)ncc2ccccc12
InChIInChI=1S/C36H16F2N2S4/c37-31-21-7-3-1-5-17(21)15-39-33(31)29-11-19-9-27-23(13-25(19)41-29)35-36(43-27)24-14-26-20(10-28(24)44-35)12-30(42-26)34-32(38)22-8-4-2-6-18(22)16-40-34/h1-16H
InChIKeyMAHURBWLAWOIPE-UHFFFAOYSA-N
XLogP12.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline?
The IUPAC name of 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline (CID 138554440) is 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline.
What is the SMILES notation for 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline?
The canonical SMILES for 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline is Fc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9ccccc9c8F)cc7cc6sc5c4cc3s2)ncc2ccccc12.
What is the InChIKey of 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline?
The InChIKey is MAHURBWLAWOIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F2N2S4/c37-31-21-7-3-1-5-17(21)15-39-33(31)29-11-19-9-27-23(13-25(19)41-29)35-36(43-27)24-14-26-20(10-28(24)44-35)12-30(42-26)34-32(38)22-8-4-2-6-18(22)16-40-34/h1-16H.
What are the key properties of 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline?
4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline has a molecular weight of 642.80 g/mol, XLogP of 12.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline is sourced from PubChem (CID 138554440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).