(11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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

C46H46ClFN6O7S — CID 154620787

About (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 154620787) has the molecular formula C46H46ClFN6O7S and a molecular weight of 881.43 g/mol. Its IUPAC name is (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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: 154620787
• Molecular Formula: C46H46ClFN6O7S
• Molecular Weight: 881.43 g/mol
• Exact Mass: 880.28
• IUPAC Name: (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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: Cc1c2ccc(c1Cl)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc3ccnc([C@H]4CC[C@H](C)O4)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C46H46ClFN6O7S/c1-26-4-11-37(59-26)43-49-15-14-31(52-43)23-58-35-12-9-32-20-29(35)21-38(46(55)56)61-44-40-39(42(62-45(40)51-25-50-44)28-5-7-30(48)8-6-28)34-10-13-36(41(47)27(34)2)60-33(24-57-32)22-54-18-16-53(3)17-19-54/h5-10,12-15,20,25-26,33,37-38H,4,11,16-19,21-24H2,1-3H3,(H,55,56)/t26-,33+,37+,38+/m0/s1
• InChIKey: FCDPHALVJBZWKX-FAKKEZTESA-N
• XLogP: 8.20
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.43
LogP ≤ 5	8.20
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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 154620787) is (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 Cc1c2ccc(c1Cl)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc3ccnc([C@H]4CC[C@H](C)O4)n3)c(c1)C[C@H](C(=O)O)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.

What is the InChIKey of (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 FCDPHALVJBZWKX-FAKKEZTESA-N. The full InChI is InChI=1S/C46H46ClFN6O7S/c1-26-4-11-37(59-26)43-49-15-14-31(52-43)23-58-35-12-9-32-20-29(35)21-38(46(55)56)61-44-40-39(42(62-45(40)51-25-50-44)28-5-7-30(48)8-6-28)34-10-13-36(41(47)27(34)2)60-33(24-57-32)22-54-18-16-53(3)17-19-54/h5-10,12-15,20,25-26,33,37-38H,4,11,16-19,21-24H2,1-3H3,(H,55,56)/t26-,33+,37+,38+/m0/s1.

What are the key properties of (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 881.43 g/mol, XLogP of 8.20, 8 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)-24-methyl-14-[[2-[(2R,5S)-5-methyloxolan-2-yl]pyrimidin-4-yl]methoxy]-20-[(4-methylpiperazin-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 154620787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).