(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane

C47H51ClFN7O5S — CID 167577019

About (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane

(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane (PubChem CID 167577019) has the molecular formula C47H51ClFN7O5S and a molecular weight of 880.49 g/mol. Its IUPAC name is (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane.

Molecular Properties

• Compound Name: (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane
• PubChem CID: 167577019
• Molecular Formula: C47H51ClFN7O5S
• Molecular Weight: 880.49 g/mol
• Exact Mass: 879.33
• IUPAC Name: (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane
• SMILES: C1CCOCC1.Cc1c2ccc(c1Cl)CN(CCN1CCN(C)CC1)Cc1ccc(OCc3ccncn3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C42H41ClFN7O4S.C5H10O/c1-26-33-9-6-29(38(26)43)22-51(18-17-50-15-13-49(2)14-16-50)21-27-3-10-34(54-23-32-11-12-45-24-46-32)30(19-27)20-35(42(52)53)55-40-37-36(33)39(56-41(37)48-25-47-40)28-4-7-31(44)8-5-28;1-2-4-6-5-3-1/h3-12,19,24-25,35H,13-18,20-23H2,1-2H3,(H,52,53);1-5H2/t35-;/m1./s1
• InChIKey: GRFUZQURAPSKGF-RUQJKXHKSA-N
• XLogP: 8.32
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.49
LogP ≤ 5	8.32
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)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane?

The IUPAC name of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane (CID 167577019) is (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane.

What is the SMILES notation for (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane?

The canonical SMILES for (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane is C1CCOCC1.Cc1c2ccc(c1Cl)CN(CCN1CCN(C)CC1)Cc1ccc(OCc3ccncn3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.

What is the InChIKey of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane?

The InChIKey is GRFUZQURAPSKGF-RUQJKXHKSA-N. The full InChI is InChI=1S/C42H41ClFN7O4S.C5H10O/c1-26-33-9-6-29(38(26)43)22-51(18-17-50-15-13-49(2)14-16-50)21-27-3-10-34(54-23-32-11-12-45-24-46-32)30(19-27)20-35(42(52)53)55-40-37-36(33)39(56-41(37)48-25-47-40)28-4-7-31(44)8-5-28;1-2-4-6-5-3-1/h3-12,19,24-25,35H,13-18,20-23H2,1-2H3,(H,52,53);1-5H2/t35-;/m1./s1.

What are the key properties of (11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane?

(11R)-22-chloro-3-(4-fluorophenyl)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane has a molecular weight of 880.49 g/mol, XLogP of 8.32, 8 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)-23-methyl-19-[2-(4-methylpiperazin-1-yl)ethyl]-14-(pyrimidin-4-ylmethoxy)-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;oxane is sourced from PubChem (CID 167577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).