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

C43H61ClF2N4O3S — CID 142443743

About (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 142443743) has the molecular formula C43H61ClF2N4O3S and a molecular weight of 787.50 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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: 142443743
• Molecular Formula: C43H61ClF2N4O3S
• Molecular Weight: 787.50 g/mol
• Exact Mass: 786.41
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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: C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCCC(F)(F)CCNCC2)(OC)/C=C/CC(C)C1C
• InChI: InChI=1S/C43H61ClF2N4O3S/c1-6-9-32-24-36(44)13-14-37(32)35-27-50-26-34-11-15-38(34)42(52-4,29-49-22-8-18-43(45,46)19-20-47-21-23-49)17-7-10-30(2)31(3)54(5)48-41(51)33-12-16-40(53-28-35)39(50)25-33/h7,12-14,16-17,24-25,30-31,34-35,38,47H,5-6,8-11,15,18-23,26-29H2,1-4H3,(H,48,51)/b17-7+
• InChIKey: AZULGYMXDHMAJH-REZTVBANSA-N
• XLogP: 8.73
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.50
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 142443743) is (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 C=S1NC(=O)c2ccc3c(c2)N(CC(c2ccc(Cl)cc2CCC)CO3)CC2CCC2C(CN2CCCC(F)(F)CCNCC2)(OC)/C=C/CC(C)C1C.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 AZULGYMXDHMAJH-REZTVBANSA-N. The full InChI is InChI=1S/C43H61ClF2N4O3S/c1-6-9-32-24-36(44)13-14-37(32)35-27-50-26-34-11-15-38(34)42(52-4,29-49-22-8-18-43(45,46)19-20-47-21-23-49)17-7-10-30(2)31(3)54(5)48-41(51)33-12-16-40(53-28-35)39(50)25-33/h7,12-14,16-17,24-25,30-31,34-35,38,47H,5-6,8-11,15,18-23,26-29H2,1-4H3,(H,48,51)/b17-7+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 787.50 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-[(7,7-difluoro-1,4-diazecan-1-yl)methyl]-7-methoxy-11,12-dimethyl-13-methylidene-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 142443743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).