(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C23H23FN6O2S — CID 23633688

IUPAC(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3nsnc3c2)CC1
InChIInChI=1S/C23H23FN6O2S/c24-16-11-26-18-3-4-20(31)30-13-23(32,21(16)22(18)30)12-29-7-5-15(6-8-29)25-10-14-1-2-17-19(9-14)28-33-27-17/h1-4,9,11,15,25,32H,5-8,10,12-13H2/t23-/m0/s1
InChIKeyKNNRJSXXQWFMNI-QHCPKHFHSA-N
MW466.54 g/mol
LogP2.00
Rot. Bonds5

About (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23633688) has the molecular formula C23H23FN6O2S and a molecular weight of 466.54 g/mol. Its IUPAC name is (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23633688
Molecular FormulaC23H23FN6O2S
Molecular Weight466.54 g/mol
Exact Mass466.16
IUPAC Name(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3nsnc3c2)CC1
InChIInChI=1S/C23H23FN6O2S/c24-16-11-26-18-3-4-20(31)30-13-23(32,21(16)22(18)30)12-29-7-5-15(6-8-29)25-10-14-1-2-17-19(9-14)28-33-27-17/h1-4,9,11,15,25,32H,5-8,10,12-13H2/t23-/m0/s1
InChIKeyKNNRJSXXQWFMNI-QHCPKHFHSA-N
XLogP2.00
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23633688) is (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3nsnc3c2)CC1.
What is the InChIKey of (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is KNNRJSXXQWFMNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN6O2S/c24-16-11-26-18-3-4-20(31)30-13-23(32,21(16)22(18)30)12-29-7-5-15(6-8-29)25-10-14-1-2-17-19(9-14)28-33-27-17/h1-4,9,11,15,25,32H,5-8,10,12-13H2/t23-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 466.54 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23633688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).