(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C40H56ClFN4O4S — CID 142445067

About (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142445067) has the molecular formula C40H56ClFN4O4S and a molecular weight of 743.43 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142445067
• Molecular Formula: C40H56ClFN4O4S
• Molecular Weight: 743.43 g/mol
• Exact Mass: 742.37
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(CCF)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C40H56ClFN4O4S/c1-5-7-30-22-34(41)11-12-35(30)33-25-46-24-32-9-13-36(32)40(49-4,27-45-20-18-44(17-16-42)19-21-45)15-6-8-28(2)29(3)51(48)43-39(47)31-10-14-38(50-26-33)37(46)23-31/h6,10-12,14-15,22-23,28-29,32-33,36H,5,7-9,13,16-21,24-27H2,1-4H3,(H,43,47)/b15-6+
• InChIKey: CANGIGQHWTUWPC-GIDUJCDVSA-N
• XLogP: 6.65
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.43
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142445067) is (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(CCF)CC1)(OC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is CANGIGQHWTUWPC-GIDUJCDVSA-N. The full InChI is InChI=1S/C40H56ClFN4O4S/c1-5-7-30-22-34(41)11-12-35(30)33-25-46-24-32-9-13-36(32)40(49-4,27-45-20-18-44(17-16-42)19-21-45)15-6-8-28(2)29(3)51(48)43-39(47)31-10-14-38(50-26-33)37(46)23-31/h6,10-12,14-15,22-23,28-29,32-33,36H,5,7-9,13,16-21,24-27H2,1-4H3,(H,43,47)/b15-6+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 743.43 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-7-methoxy-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 142445067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).