ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate

C50H48ClFN6O8 — CID 175808447

About ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate

ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate (PubChem CID 175808447) has the molecular formula C50H48ClFN6O8 and a molecular weight of 915.42 g/mol. Its IUPAC name is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate
• PubChem CID: 175808447
• Molecular Formula: C50H48ClFN6O8
• Molecular Weight: 915.42 g/mol
• Exact Mass: 914.32
• IUPAC Name: ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate
• SMILES: CCOC(=O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3ccccc3OC)n2)OC[C@@H](CN2CCN(C)CC2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)oc3ncnc(c23)O1
• InChI: InChI=1S/C50H48ClFN6O8/c1-5-61-50(59)42-25-32-24-35(14-16-39(32)63-27-34-18-19-53-47(56-34)38-8-6-7-9-40(38)60-4)62-28-36(26-58-22-20-57(3)21-23-58)64-41-17-15-37(30(2)45(41)51)43-44-48(65-42)54-29-55-49(44)66-46(43)31-10-12-33(52)13-11-31/h6-19,24,29,36,42H,5,20-23,25-28H2,1-4H3/t36-,42-/m1/s1
• InChIKey: XNRIKAVSEMIWRQ-CBZWEFONSA-N
• XLogP: 8.64
• TPSA: 143.63 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.42
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate?

The IUPAC name of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate (CID 175808447) is ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate.

What is the SMILES notation for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate?

The canonical SMILES for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate is CCOC(=O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3ccccc3OC)n2)OC[C@@H](CN2CCN(C)CC2)Oc2ccc(c(C)c2Cl)-c2c(-c3ccc(F)cc3)oc3ncnc(c23)O1.

What is the InChIKey of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate?

The InChIKey is XNRIKAVSEMIWRQ-CBZWEFONSA-N. The full InChI is InChI=1S/C50H48ClFN6O8/c1-5-61-50(59)42-25-32-24-35(14-16-39(32)63-27-34-18-19-53-47(56-34)38-8-6-7-9-40(38)60-4)62-28-36(26-58-22-20-57(3)21-23-58)64-41-17-15-37(30(2)45(41)51)43-44-48(65-42)54-29-55-49(44)66-46(43)31-10-12-33(52)13-11-31/h6-19,24,29,36,42H,5,20-23,25-28H2,1-4H3/t36-,42-/m1/s1.

What are the key properties of ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate?

ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate has a molecular weight of 915.42 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-4,10,18,21-tetraoxa-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5(28),6,8,13,15,17(27),22,25-decaene-11-carboxylate is sourced from PubChem (CID 175808447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).