(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

C46H45Cl2FN6O8S — CID 154620750

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid

(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (PubChem CID 154620750) has the molecular formula C46H45Cl2FN6O8S and a molecular weight of 931.87 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• PubChem CID: 154620750
• Molecular Formula: C46H45Cl2FN6O8S
• Molecular Weight: 931.87 g/mol
• Exact Mass: 930.24
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid
• SMILES: COC1(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)COC1
• InChI: InChI=1S/C46H45Cl2FN6O8S/c1-25-35-26(2)39(48)40(38(25)47)62-32(19-55-15-13-54(3)14-16-55)21-60-31-9-10-33(61-20-30-11-12-50-45(53-30)46(58-4)22-59-23-46)28(17-31)18-34(44(56)57)63-42-37-36(35)41(64-43(37)52-24-51-42)27-5-7-29(49)8-6-27/h5-12,17,24,32,34H,13-16,18-23H2,1-4H3,(H,56,57)/t32-,34-/m1/s1
• InChIKey: GFGKTXKMPNZWJA-ZFEZZJPFSA-N
• XLogP: 7.79
• TPSA: 150.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.87
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid (CID 154620750) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid.

What is the SMILES notation for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The canonical SMILES for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is COC1(c2nccc(COc3ccc4cc3C[C@H](C(=O)O)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)COC1.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

The InChIKey is GFGKTXKMPNZWJA-ZFEZZJPFSA-N. The full InChI is InChI=1S/C46H45Cl2FN6O8S/c1-25-35-26(2)39(48)40(38(25)47)62-32(19-55-15-13-54(3)14-16-55)21-60-31-9-10-33(61-20-30-11-12-50-45(53-30)46(58-4)22-59-23-46)28(17-31)18-34(44(56)57)63-42-37-36(35)41(64-43(37)52-24-51-42)27-5-7-29(49)8-6-27/h5-12,17,24,32,34H,13-16,18-23H2,1-4H3,(H,56,57)/t32-,34-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid?

(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid has a molecular weight of 931.87 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-(3-methoxyoxetan-3-yl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylic acid is sourced from PubChem (CID 154620750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).