[(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate

C34H32ClF4N7O3S — CID 67312919

About [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate

[(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67312919) has the molecular formula C34H32ClF4N7O3S and a molecular weight of 730.19 g/mol. Its IUPAC name is [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67312919
• Molecular Formula: C34H32ClF4N7O3S
• Molecular Weight: 730.19 g/mol
• Exact Mass: 729.19
• IUPAC Name: [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CN1CCN(C[C@H](Cn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C34H32ClF4N7O3S/c1-44-9-11-45(12-10-44)16-23(49-33(47)34(37,38)39)17-46-27-7-6-24-29-31(40-19-41-32(29)50-30(24)25(27)15-42-46)43-22-5-8-28(26(35)14-22)48-18-20-3-2-4-21(36)13-20/h2-5,8,13-15,19,23H,6-7,9-12,16-18H2,1H3,(H,40,41,43)/t23-/m1/s1
• InChIKey: BTCAJIYOBSEDON-HSZRJFAPSA-N
• XLogP: 6.49
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.19
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate (CID 67312919) is [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate is CN1CCN(C[C@H](Cn2ncc3c2CCc2c-3sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is BTCAJIYOBSEDON-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H32ClF4N7O3S/c1-44-9-11-45(12-10-44)16-23(49-33(47)34(37,38)39)17-46-27-7-6-24-29-31(40-19-41-32(29)50-30(24)25(27)15-42-46)43-22-5-8-28(26(35)14-22)48-18-20-3-2-4-21(36)13-20/h2-5,8,13-15,19,23H,6-7,9-12,16-18H2,1H3,(H,40,41,43)/t23-/m1/s1.

What are the key properties of [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate?

[(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 730.19 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67312919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).