(11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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

C50H50Cl2F3N7O7S — CID 154608111

About (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608111) has the molecular formula C50H50Cl2F3N7O7S and a molecular weight of 1020.96 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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: 154608111
• Molecular Formula: C50H50Cl2F3N7O7S
• Molecular Weight: 1020.96 g/mol
• Exact Mass: 1019.28
• IUPAC Name: (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(N3CCC4(CC3)CC(F)(F)CO4)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C50H50Cl2F3N7O7S/c1-28-38-29(2)42(52)43(41(28)51)68-35(22-61-18-16-60(3)17-19-61)24-65-34-8-9-36(66-23-33-10-13-56-48(59-33)62-14-11-49(12-15-62)25-50(54,55)26-67-49)31(20-34)21-37(47(63)64)69-45-40-39(38)44(70-46(40)58-27-57-45)30-4-6-32(53)7-5-30/h4-10,13,20,27,35,37H,11-12,14-19,21-26H2,1-3H3,(H,63,64)/t35-,37-/m1/s1
• InChIKey: DKKPWVAWVQQUOY-ZEEKBPLESA-N
• XLogP: 9.31
• TPSA: 144.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.96
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608111) is (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(N3CCC4(CC3)CC(F)(F)CO4)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 DKKPWVAWVQQUOY-ZEEKBPLESA-N. The full InChI is InChI=1S/C50H50Cl2F3N7O7S/c1-28-38-29(2)42(52)43(41(28)51)68-35(22-61-18-16-60(3)17-19-61)24-65-34-8-9-36(66-23-33-10-13-56-48(59-33)62-14-11-49(12-15-62)25-50(54,55)26-67-49)31(20-34)21-37(47(63)64)69-45-40-39(38)44(70-46(40)58-27-57-45)30-4-6-32(53)7-5-30/h4-10,13,20,27,35,37H,11-12,14-19,21-26H2,1-3H3,(H,63,64)/t35-,37-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 1020.96 g/mol, XLogP of 9.31, 8 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-14-[[2-(3,3-difluoro-1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 154608111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).