tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate

C50H54ClFN6O7S — CID 175808376

About tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate

tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate (PubChem CID 175808376) has the molecular formula C50H54ClFN6O7S and a molecular weight of 937.53 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate
• PubChem CID: 175808376
• Molecular Formula: C50H54ClFN6O7S
• Molecular Weight: 937.53 g/mol
• Exact Mass: 936.34
• IUPAC Name: tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate
• SMILES: Cc1c2ccc(c1Cl)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc3ccnc([C@@H]4CCCCO4)n3)c(c1)C[C@H](C(=O)OC(C)(C)C)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13
• InChI: InChI=1S/C50H54ClFN6O7S/c1-30-37-14-16-39(44(30)51)63-36(26-58-21-19-57(5)20-22-58)28-61-35-13-15-38(62-27-34-17-18-53-46(56-34)40-8-6-7-23-60-40)32(24-35)25-41(49(59)65-50(2,3)4)64-47-43-42(37)45(66-48(43)55-29-54-47)31-9-11-33(52)12-10-31/h9-18,24,29,36,40-41H,6-8,19-23,25-28H2,1-5H3/t36-,40+,41-/m1/s1
• InChIKey: ZKPQXYJJDBABDO-KLQPIQKUSA-N
• XLogP: 9.46
• TPSA: 130.49 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.53
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate (CID 175808376) is tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate is Cc1c2ccc(c1Cl)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc3ccnc([C@@H]4CCCCO4)n3)c(c1)C[C@H](C(=O)OC(C)(C)C)Oc1ncnc3sc(-c4ccc(F)cc4)c-2c13.

What is the InChIKey of tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

The InChIKey is ZKPQXYJJDBABDO-KLQPIQKUSA-N. The full InChI is InChI=1S/C50H54ClFN6O7S/c1-30-37-14-16-39(44(30)51)63-36(26-58-21-19-57(5)20-22-58)28-61-35-13-15-38(62-27-34-17-18-53-46(56-34)40-8-6-7-23-60-40)32(24-35)25-41(49(59)65-50(2,3)4)64-47-43-42(37)45(66-48(43)55-29-54-47)31-9-11-33(52)12-10-31/h9-18,24,29,36,40-41H,6-8,19-23,25-28H2,1-5H3/t36-,40+,41-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate?

tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate has a molecular weight of 937.53 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23-chloro-3-(4-fluorophenyl)-24-methyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-[(2S)-oxan-2-yl]pyrimidin-4-yl]methoxy]-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-carboxylate is sourced from PubChem (CID 175808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).