tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

C59H64Cl2FN7O8S — CID 175966278

About tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (PubChem CID 175966278) has the molecular formula C59H64Cl2FN7O8S and a molecular weight of 1121.17 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• PubChem CID: 175966278
• Molecular Formula: C59H64Cl2FN7O8S
• Molecular Weight: 1121.17 g/mol
• Exact Mass: 1119.39
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• SMILES: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@H]4CN(C)CCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C59H64Cl2FN7O8S/c1-35-48-36(2)52(61)53(51(35)60)75-45(30-69-24-22-67(6)23-25-69)33-73-43-17-18-46(74-31-41-19-20-63-55(66-41)38-11-15-42(16-12-38)72-32-44-29-68(7)21-8-26-71-44)39(27-43)28-47(58(70)77-59(3,4)5)76-56-50-49(48)54(78-57(50)65-34-64-56)37-9-13-40(62)14-10-37/h9-20,27,34,44-45,47H,8,21-26,28-33H2,1-7H3/t44-,45-,47-/m1/s1
• InChIKey: LSGCWYIANMOASQ-IRLCGSMSSA-N
• XLogP: 10.94
• TPSA: 142.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.17
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (CID 175966278) is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@H]4CN(C)CCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The InChIKey is LSGCWYIANMOASQ-IRLCGSMSSA-N. The full InChI is InChI=1S/C59H64Cl2FN7O8S/c1-35-48-36(2)52(61)53(51(35)60)75-45(30-69-24-22-67(6)23-25-69)33-73-43-17-18-46(74-31-41-19-20-63-55(66-41)38-11-15-42(16-12-38)72-32-44-29-68(7)21-8-26-71-44)39(27-43)28-47(58(70)77-59(3,4)5)76-56-50-49(48)54(78-57(50)65-34-64-56)37-9-13-40(62)14-10-37/h9-20,27,34,44-45,47H,8,21-26,28-33H2,1-7H3/t44-,45-,47-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate has a molecular weight of 1121.17 g/mol, XLogP of 10.94, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[[(2R)-4-methyl-1,4-oxazepan-2-yl]methoxy]phenyl]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(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is sourced from PubChem (CID 175966278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).