(1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol

C27H28ClFN2O5S — CID 67656733

About (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol

(1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 67656733) has the molecular formula C27H28ClFN2O5S and a molecular weight of 547.05 g/mol. Its IUPAC name is (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol
• PubChem CID: 67656733
• Molecular Formula: C27H28ClFN2O5S
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.14
• IUPAC Name: (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol
• SMILES: COc1ccc2c(c1)N(CC1CCN(C[C@H](O)c3ccc(F)cc3)CC1)S(=O)(=O)c1cc(Cl)ccc1O2
• InChI: InChI=1S/C27H28ClFN2O5S/c1-35-22-7-9-25-23(15-22)31(37(33,34)27-14-20(28)4-8-26(27)36-25)16-18-10-12-30(13-11-18)17-24(32)19-2-5-21(29)6-3-19/h2-9,14-15,18,24,32H,10-13,16-17H2,1H3/t24-/m0/s1
• InChIKey: JLWSVHKLMPKDIN-DEOSSOPVSA-N
• XLogP: 5.23
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol?

The IUPAC name of (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol (CID 67656733) is (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol is COc1ccc2c(c1)N(CC1CCN(C[C@H](O)c3ccc(F)cc3)CC1)S(=O)(=O)c1cc(Cl)ccc1O2.

What is the InChIKey of (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol?

The InChIKey is JLWSVHKLMPKDIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClFN2O5S/c1-35-22-7-9-25-23(15-22)31(37(33,34)27-14-20(28)4-8-26(27)36-25)16-18-10-12-30(13-11-18)17-24(32)19-2-5-21(29)6-3-19/h2-9,14-15,18,24,32H,10-13,16-17H2,1H3/t24-/m0/s1.

What are the key properties of (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol?

(1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 547.05 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[4-[(3-chloro-8-methoxy-5,5-dioxobenzo[c][5,1,2]benzoxathiazepin-6-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 67656733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).