(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

C28H35FN4O3S — CID 91475661

IUPAC(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1CC1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@H]1C[C@@H]2C[C@]1(O)F
InChIInChI=1S/C28H35FN4O3S/c29-28(36)14-19-13-21(28)24-23(19)26(34)33(27(24)35)16-18-6-2-1-5-17(18)15-31-9-11-32(12-10-31)25-20-7-3-4-8-22(20)37-30-25/h3-4,7-8,17-19,21,34-36H,1-2,5-6,9-16H2/t17-,18?,19+,21+,28+/m0/s1
InChIKeyJVYFLUWKJXDOPX-VZPMYUCBSA-N
MW526.68 g/mol
LogP4.77
Rot. Bonds5

About (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol

(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 91475661) has the molecular formula C28H35FN4O3S and a molecular weight of 526.68 g/mol. Its IUPAC name is (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID91475661
Molecular FormulaC28H35FN4O3S
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1CC1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@H]1C[C@@H]2C[C@]1(O)F
InChIInChI=1S/C28H35FN4O3S/c29-28(36)14-19-13-21(28)24-23(19)26(34)33(27(24)35)16-18-6-2-1-5-17(18)15-31-9-11-32(12-10-31)25-20-7-3-4-8-22(20)37-30-25/h3-4,7-8,17-19,21,34-36H,1-2,5-6,9-16H2/t17-,18?,19+,21+,28+/m0/s1
InChIKeyJVYFLUWKJXDOPX-VZPMYUCBSA-N
XLogP4.77
TPSA84.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 91475661) is (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is Oc1c2c(c(O)n1CC1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@H]1C[C@@H]2C[C@]1(O)F.
What is the InChIKey of (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is JVYFLUWKJXDOPX-VZPMYUCBSA-N. The full InChI is InChI=1S/C28H35FN4O3S/c29-28(36)14-19-13-21(28)24-23(19)26(34)33(27(24)35)16-18-6-2-1-5-17(18)15-31-9-11-32(12-10-31)25-20-7-3-4-8-22(20)37-30-25/h3-4,7-8,17-19,21,34-36H,1-2,5-6,9-16H2/t17-,18?,19+,21+,28+/m0/s1.
What are the key properties of (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
(1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 526.68 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8S)-4-[[(2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 91475661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).