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18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene

C18H8FNS3 — CID 162415821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene
SMILESFc1ccc2[nH]c3c(sc4c3sc3c5ccccc5sc34)c2c1
InChIInChI=1S/C18H8FNS3/c19-8-5-6-11-10(7-8)14-13(20-11)16-18(22-14)17-15(23-16)9-3-1-2-4-12(9)21-17/h1-7,20H
InChIKeyVDJPPVVYCJZQAJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP7.10
Rot. Bonds

About 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene

18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene (PubChem CID 162415821) has the molecular formula C18H8FNS3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene
PubChem CID162415821
Molecular FormulaC18H8FNS3
Molecular Weight353.47 g/mol
Exact Mass352.98
IUPAC Name18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene
SMILESFc1ccc2[nH]c3c(sc4c3sc3c5ccccc5sc34)c2c1
InChIInChI=1S/C18H8FNS3/c19-8-5-6-11-10(7-8)14-13(20-11)16-18(22-14)17-15(23-16)9-3-1-2-4-12(9)21-17/h1-7,20H
InChIKeyVDJPPVVYCJZQAJ-UHFFFAOYSA-N
XLogP7.10
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene?
The IUPAC name of 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene (CID 162415821) is 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene?
The canonical SMILES for 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene is Fc1ccc2[nH]c3c(sc4c3sc3c5ccccc5sc34)c2c1.
What is the InChIKey of 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene?
The InChIKey is VDJPPVVYCJZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8FNS3/c19-8-5-6-11-10(7-8)14-13(20-11)16-18(22-14)17-15(23-16)9-3-1-2-4-12(9)21-17/h1-7,20H.
What are the key properties of 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene?
18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene has a molecular weight of 353.47 g/mol, XLogP of 7.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-3,11,22-trithia-14-azahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4,6,8,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 162415821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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