4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C28H35FN4O2S — CID 123639696

IUPAC4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4cc(F)ccc34)CC1)C1CCC2C1
InChIInChI=1S/C28H35FN4O2S/c29-21-7-8-22-23(14-21)36-30-26(22)32-11-9-31(10-12-32)15-19-3-1-2-4-20(19)16-33-27(34)24-17-5-6-18(13-17)25(24)28(33)35/h7-8,14,17-20,34-35H,1-6,9-13,15-16H2/t17?,18?,19-,20-/m0/s1
InChIKeyOFLFBHUVVPBRJM-GUMHCPJTSA-N
MW510.68 g/mol
LogP5.64
Rot. Bonds5

About 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123639696) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123639696
Molecular FormulaC28H35FN4O2S
Molecular Weight510.68 g/mol
Exact Mass510.25
IUPAC Name4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4cc(F)ccc34)CC1)C1CCC2C1
InChIInChI=1S/C28H35FN4O2S/c29-21-7-8-22-23(14-21)36-30-26(22)32-11-9-31(10-12-32)15-19-3-1-2-4-20(19)16-33-27(34)24-17-5-6-18(13-17)25(24)28(33)35/h7-8,14,17-20,34-35H,1-6,9-13,15-16H2/t17?,18?,19-,20-/m0/s1
InChIKeyOFLFBHUVVPBRJM-GUMHCPJTSA-N
XLogP5.64
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123639696) is 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4cc(F)ccc34)CC1)C1CCC2C1.
What is the InChIKey of 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is OFLFBHUVVPBRJM-GUMHCPJTSA-N. The full InChI is InChI=1S/C28H35FN4O2S/c29-21-7-8-22-23(14-21)36-30-26(22)32-11-9-31(10-12-32)15-19-3-1-2-4-20(19)16-33-27(34)24-17-5-6-18(13-17)25(24)28(33)35/h7-8,14,17-20,34-35H,1-6,9-13,15-16H2/t17?,18?,19-,20-/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 510.68 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123639696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).