11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C19H23FN4OS — CID 69212655

IUPAC11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3nccc(F)c3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-12-9-14-18(24-7-6-21-13(11-24)4-8-25-2)17-15(10-23-19(14)26-12)16(20)3-5-22-17/h3,5,9-10,13,21,23H,4,6-8,11H2,1-2H3
InChIKeyCDHFBVUXKXSKFZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.22
Rot. Bonds4

About 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69212655) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

Compound Name11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
PubChem CID69212655
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
SMILESCOCCC1CN(C2=c3nccc(F)c3=CNc3sc(C)cc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-12-9-14-18(24-7-6-21-13(11-24)4-8-25-2)17-15(10-23-19(14)26-12)16(20)3-5-22-17/h3,5,9-10,13,21,23H,4,6-8,11H2,1-2H3
InChIKeyCDHFBVUXKXSKFZ-UHFFFAOYSA-N
XLogP1.22
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The IUPAC name of 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69212655) is 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.
What is the SMILES notation for 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The canonical SMILES for 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COCCC1CN(C2=c3nccc(F)c3=CNc3sc(C)cc32)CCN1.
What is the InChIKey of 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
The InChIKey is CDHFBVUXKXSKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-12-9-14-18(24-7-6-21-13(11-24)4-8-25-2)17-15(10-23-19(14)26-12)16(20)3-5-22-17/h3,5,9-10,13,21,23H,4,6-8,11H2,1-2H3.
What are the key properties of 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?
11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 374.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-2-[3-(2-methoxyethyl)piperazin-1-yl]-5-methyl-6-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).