16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C17H9FN2S — CID 140770332

IUPAC16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESFc1ccc2c(c1)Sc1cccc3c4cccnc4n-2c13
InChIInChI=1S/C17H9FN2S/c18-10-6-7-13-15(9-10)21-14-5-1-3-11-12-4-2-8-19-17(12)20(13)16(11)14/h1-9H
InChIKeyCGNKFBDSOQFGRO-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.78
Rot. Bonds

About 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 140770332) has the molecular formula C17H9FN2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID140770332
Molecular FormulaC17H9FN2S
Molecular Weight292.34 g/mol
Exact Mass292.05
IUPAC Name16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESFc1ccc2c(c1)Sc1cccc3c4cccnc4n-2c13
InChIInChI=1S/C17H9FN2S/c18-10-6-7-13-15(9-10)21-14-5-1-3-11-12-4-2-8-19-17(12)20(13)16(11)14/h1-9H
InChIKeyCGNKFBDSOQFGRO-UHFFFAOYSA-N
XLogP4.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 140770332) is 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Fc1ccc2c(c1)Sc1cccc3c4cccnc4n-2c13.
What is the InChIKey of 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is CGNKFBDSOQFGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN2S/c18-10-6-7-13-15(9-10)21-14-5-1-3-11-12-4-2-8-19-17(12)20(13)16(11)14/h1-9H.
What are the key properties of 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 292.34 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-13-thia-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 140770332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).