(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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

C55H64Cl2FN7O10S — CID 154608123

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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 154608123) has the molecular formula C55H64Cl2FN7O10S and a molecular weight of 1105.13 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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: 154608123
• Molecular Formula: C55H64Cl2FN7O10S
• Molecular Weight: 1105.13 g/mol
• Exact Mass: 1103.38
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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(N3CCOCCOCCOCCOCCOCC3)n1)OC[C@@H](CN1CCN(C)CC1)C2
• InChI: InChI=1S/C55H64Cl2FN7O10S/c1-35-46-36(2)50(57)43(49(35)56)28-37(31-64-14-12-63(3)13-15-64)32-73-42-8-9-44(74-33-41-10-11-59-55(62-41)65-16-18-68-20-22-70-24-26-72-27-25-71-23-21-69-19-17-65)39(29-42)30-45(54(66)67)75-52-48-47(46)51(76-53(48)61-34-60-52)38-4-6-40(58)7-5-38/h4-11,29,34,37,45H,12-28,30-33H2,1-3H3,(H,66,67)/t37-,45-/m1/s1
• InChIKey: ICJLCBLBIZEWBP-BCQDFQTISA-N
• XLogP: 8.23
• TPSA: 172.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.13
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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 154608123) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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(N3CCOCCOCCOCCOCCOCC3)n1)OC[C@@H](CN1CCN(C)CC1)C2.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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 ICJLCBLBIZEWBP-BCQDFQTISA-N. The full InChI is InChI=1S/C55H64Cl2FN7O10S/c1-35-46-36(2)50(57)43(49(35)56)28-37(31-64-14-12-63(3)13-15-64)32-73-42-8-9-44(74-33-41-10-11-59-55(62-41)65-16-18-68-20-22-70-24-26-72-27-25-71-23-21-69-19-17-65)39(29-42)30-45(54(66)67)75-52-48-47(46)51(76-53(48)61-34-60-52)38-4-6-40(58)7-5-38/h4-11,29,34,37,45H,12-28,30-33H2,1-3H3,(H,66,67)/t37-,45-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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 1105.13 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)pyrimidin-4-yl]methoxy]-10,18-dioxa-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 154608123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).