(11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C50H48ClFN6O7S — CID 137499051

About (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 137499051) has the molecular formula C50H48ClFN6O7S and a molecular weight of 931.49 g/mol. Its IUPAC name is (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 137499051
• Molecular Formula: C50H48ClFN6O7S
• Molecular Weight: 931.49 g/mol
• Exact Mass: 930.30
• IUPAC Name: (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2C[C@@H](C)N(C)[C@@H](C)C2)CO3)n1
• InChI: InChI=1S/C50H48ClFN6O7S/c1-28-22-58(23-29(2)57(28)4)24-36-26-62-35-14-16-39(63-25-34-18-19-53-47(56-34)38-8-6-7-9-40(38)61-5)32(20-35)21-42(50(59)60)65-48-44-43(37-15-17-41(64-36)45(51)30(37)3)46(66-49(44)55-27-54-48)31-10-12-33(52)13-11-31/h6-20,27-29,36,42H,21-26H2,1-5H3,(H,59,60)/t28-,29+,36-,42-/m1/s1
• InChIKey: FPMUZZSSHHKTNL-GJHFMOFRSA-N
• XLogP: 9.41
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.49
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 137499051) is (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN2C[C@@H](C)N(C)[C@@H](C)C2)CO3)n1.

What is the InChIKey of (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is FPMUZZSSHHKTNL-GJHFMOFRSA-N. The full InChI is InChI=1S/C50H48ClFN6O7S/c1-28-22-58(23-29(2)57(28)4)24-36-26-62-35-14-16-39(63-25-34-18-19-53-47(56-34)38-8-6-7-9-40(38)61-5)32(20-35)21-42(50(59)60)65-48-44-43(37-15-17-41(64-36)45(51)30(37)3)46(66-49(44)55-27-54-48)31-10-12-33(52)13-11-31/h6-20,27-29,36,42H,21-26H2,1-5H3,(H,59,60)/t28-,29+,36-,42-/m1/s1.

What are the key properties of (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 931.49 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23-chloro-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-20-[[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 137499051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).