(11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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

C49H47ClFN7O5S — CID 137499124

About (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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 137499124) has the molecular formula C49H47ClFN7O5S and a molecular weight of 900.48 g/mol. Its IUPAC name is (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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: 137499124
• Molecular Formula: C49H47ClFN7O5S
• Molecular Weight: 900.48 g/mol
• Exact Mass: 899.30
• IUPAC Name: (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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)CN(CCN2CCN(C)CC2)C3)n1
• InChI: InChI=1S/C49H47ClFN7O5S/c1-30-37-14-11-33(44(30)50)27-58(23-22-57-20-18-56(2)19-21-57)26-31-8-15-39(62-28-36-16-17-52-46(55-36)38-6-4-5-7-40(38)61-3)34(24-31)25-41(49(59)60)63-47-43-42(37)45(64-48(43)54-29-53-47)32-9-12-35(51)13-10-32/h4-17,24,29,41H,18-23,25-28H2,1-3H3,(H,59,60)/t41-/m1/s1
• InChIKey: QJRYSHRMBBGWBX-VQJSHJPSSA-N
• XLogP: 8.81
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.48
LogP ≤ 5	8.81
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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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 137499124) is (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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)CN(CCN2CCN(C)CC2)C3)n1.

What is the InChIKey of (11R)-22-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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 QJRYSHRMBBGWBX-VQJSHJPSSA-N. The full InChI is InChI=1S/C49H47ClFN7O5S/c1-30-37-14-11-33(44(30)50)27-58(23-22-57-20-18-56(2)19-21-57)26-31-8-15-39(62-28-36-16-17-52-46(55-36)38-6-4-5-7-40(38)61-3)34(24-31)25-41(49(59)60)63-47-43-42(37)45(64-48(43)54-29-53-47)32-9-12-35(51)13-10-32/h4-17,24,29,41H,18-23,25-28H2,1-3H3,(H,59,60)/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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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 900.48 g/mol, XLogP of 8.81, 10 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-19-[2-(4-methylpiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-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 137499124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).