11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C23H21FN4OS — CID 155519145

IUPAC11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H21FN4OS/c1-29-19-11-16(24)7-8-18(19)27-22-21-17-9-10-28(12-15-5-3-2-4-6-15)13-20(17)30-23(21)26-14-25-22/h2-8,11,14H,9-10,12-13H2,1H3,(H,25,26,27)
InChIKeyJQXWAHWMFCOUSB-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.14
Rot. Bonds5

About 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 155519145) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID155519145
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCOc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C23H21FN4OS/c1-29-19-11-16(24)7-8-18(19)27-22-21-17-9-10-28(12-15-5-3-2-4-6-15)13-20(17)30-23(21)26-14-25-22/h2-8,11,14H,9-10,12-13H2,1H3,(H,25,26,27)
InChIKeyJQXWAHWMFCOUSB-UHFFFAOYSA-N
XLogP5.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 155519145) is 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is JQXWAHWMFCOUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-29-19-11-16(24)7-8-18(19)27-22-21-17-9-10-28(12-15-5-3-2-4-6-15)13-20(17)30-23(21)26-14-25-22/h2-8,11,14H,9-10,12-13H2,1H3,(H,25,26,27).
What are the key properties of 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 420.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-(4-fluoro-2-methoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 155519145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).