26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene

C38H19FN4S2 — CID 163937401

IUPAC26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene
SMILESFc1nnc(N2c3ccccc3-n3c4ccc5cc6c(cc5c4c4cccc2c43)sc2ccccc26)c2sc3ccccc3c12
InChIInChI=1S/C38H19FN4S2/c39-37-34-22-9-2-6-15-31(22)45-36(34)38(41-40-37)43-27-12-4-3-11-26(27)42-28-17-16-20-18-25-21-8-1-5-14-30(21)44-32(25)19-24(20)33(28)23-10-7-13-29(43)35(23)42/h1-19H
InChIKeyRNZNKBKQUVWAEB-UHFFFAOYSA-N
MW614.73 g/mol
LogP11.39
Rot. Bonds1

About 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene

26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene (PubChem CID 163937401) has the molecular formula C38H19FN4S2 and a molecular weight of 614.73 g/mol. Its IUPAC name is 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene.

Molecular Properties

Compound Name26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene
PubChem CID163937401
Molecular FormulaC38H19FN4S2
Molecular Weight614.73 g/mol
Exact Mass614.10
IUPAC Name26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene
SMILESFc1nnc(N2c3ccccc3-n3c4ccc5cc6c(cc5c4c4cccc2c43)sc2ccccc26)c2sc3ccccc3c12
InChIInChI=1S/C38H19FN4S2/c39-37-34-22-9-2-6-15-31(22)45-36(34)38(41-40-37)43-27-12-4-3-11-26(27)42-28-17-16-20-18-25-21-8-1-5-14-30(21)44-32(25)19-24(20)33(28)23-10-7-13-29(43)35(23)42/h1-19H
InChIKeyRNZNKBKQUVWAEB-UHFFFAOYSA-N
XLogP11.39
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene?
The IUPAC name of 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene (CID 163937401) is 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene.
What is the SMILES notation for 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene?
The canonical SMILES for 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene is Fc1nnc(N2c3ccccc3-n3c4ccc5cc6c(cc5c4c4cccc2c43)sc2ccccc26)c2sc3ccccc3c12.
What is the InChIKey of 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene?
The InChIKey is RNZNKBKQUVWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19FN4S2/c39-37-34-22-9-2-6-15-31(22)45-36(34)38(41-40-37)43-27-12-4-3-11-26(27)42-28-17-16-20-18-25-21-8-1-5-14-30(21)44-32(25)19-24(20)33(28)23-10-7-13-29(43)35(23)42/h1-19H.
What are the key properties of 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene?
26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene has a molecular weight of 614.73 g/mol, XLogP of 11.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(1-fluoro-[1]benzothiolo[2,3-d]pyridazin-4-yl)-6-thia-19,26-diazaoctacyclo[17.11.1.02,18.03,15.05,13.07,12.020,25.027,31]hentriaconta-1(31),2(18),3,5(13),7,9,11,14,16,20,22,24,27,29-tetradecaene is sourced from PubChem (CID 163937401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).