2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile

C20H18FN7OS — CID 60509194

IUPAC2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCn1c(=O)c2sccc2n2c(CN3CCN(c4cccc(F)c4C#N)CC3)nnc12
InChIInChI=1S/C20H18FN7OS/c1-25-19(29)18-16(5-10-30-18)28-17(23-24-20(25)28)12-26-6-8-27(9-7-26)15-4-2-3-14(21)13(15)11-22/h2-5,10H,6-9,12H2,1H3
InChIKeyMFQPODRYISWZAH-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.98
Rot. Bonds3

About 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile

2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 60509194) has the molecular formula C20H18FN7OS and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID60509194
Molecular FormulaC20H18FN7OS
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Name2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCn1c(=O)c2sccc2n2c(CN3CCN(c4cccc(F)c4C#N)CC3)nnc12
InChIInChI=1S/C20H18FN7OS/c1-25-19(29)18-16(5-10-30-18)28-17(23-24-20(25)28)12-26-6-8-27(9-7-26)15-4-2-3-14(21)13(15)11-22/h2-5,10H,6-9,12H2,1H3
InChIKeyMFQPODRYISWZAH-UHFFFAOYSA-N
XLogP1.98
TPSA82.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile (CID 60509194) is 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile is Cn1c(=O)c2sccc2n2c(CN3CCN(c4cccc(F)c4C#N)CC3)nnc12.
What is the InChIKey of 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is MFQPODRYISWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7OS/c1-25-19(29)18-16(5-10-30-18)28-17(23-24-20(25)28)12-26-6-8-27(9-7-26)15-4-2-3-14(21)13(15)11-22/h2-5,10H,6-9,12H2,1H3.
What are the key properties of 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 423.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 60509194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).