(11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

C50H47ClFN7O6S — CID 137498674

About (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

(11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (PubChem CID 137498674) has the molecular formula C50H47ClFN7O6S and a molecular weight of 928.49 g/mol. Its IUPAC name is (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• PubChem CID: 137498674
• Molecular Formula: C50H47ClFN7O6S
• Molecular Weight: 928.49 g/mol
• Exact Mass: 927.30
• IUPAC Name: (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)N(CCCN2CCN(C)CC2)C(=O)C3)n1
• InChI: InChI=1S/C50H47ClFN7O6S/c1-30-36-14-15-38(45(30)51)59(20-6-19-58-23-21-57(2)22-24-58)42(60)26-31-9-16-39(64-28-35-17-18-53-47(56-35)37-7-4-5-8-40(37)63-3)33(25-31)27-41(50(61)62)65-48-44-43(36)46(66-49(44)55-29-54-48)32-10-12-34(52)13-11-32/h4-5,7-18,25,29,41H,6,19-24,26-28H2,1-3H3,(H,61,62)/t41-/m1/s1
• InChIKey: OLIWCOXDBUAPCQ-VQJSHJPSSA-N
• XLogP: 8.77
• TPSA: 143.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.49
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The IUPAC name of (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (CID 137498674) is (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)N(CCCN2CCN(C)CC2)C(=O)C3)n1.

What is the InChIKey of (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The InChIKey is OLIWCOXDBUAPCQ-VQJSHJPSSA-N. The full InChI is InChI=1S/C50H47ClFN7O6S/c1-30-36-14-15-38(45(30)51)59(20-6-19-58-23-21-57(2)22-24-58)42(60)26-31-9-16-39(64-28-35-17-18-53-47(56-35)37-7-4-5-8-40(37)63-3)33(25-31)27-41(50(61)62)65-48-44-43(36)46(66-49(44)55-29-54-48)32-10-12-34(52)13-11-32/h4-5,7-18,25,29,41H,6,19-24,26-28H2,1-3H3,(H,61,62)/t41-/m1/s1.

What are the key properties of (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

(11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid has a molecular weight of 928.49 g/mol, XLogP of 8.77, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-20-[3-(4-methylpiperazin-1-yl)propyl]-19-oxo-10-oxa-4-thia-6,8,20-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is sourced from PubChem (CID 137498674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).