N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide

C34H48ClFN8O5S — CID 174111918

About N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide

N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide (PubChem CID 174111918) has the molecular formula C34H48ClFN8O5S and a molecular weight of 735.33 g/mol. Its IUPAC name is N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide
• PubChem CID: 174111918
• Molecular Formula: C34H48ClFN8O5S
• Molecular Weight: 735.33 g/mol
• Exact Mass: 734.31
• IUPAC Name: N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide
• SMILES: C=NC1=N/C(=C(\C)Cl)Nc2cc(F)c(cc2N(CC)S(C)(=O)=O)OCCCOc2cc(c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)N1
• InChI: InChI=1S/C34H48ClFN8O5S/c1-7-44(50(6,45)46)28-21-30-25(36)19-26(28)38-33(23(2)35)40-34(37-3)39-27-20-32(49-18-8-17-48-30)29(22-31(27)47-5)43-11-9-24(10-12-43)42-15-13-41(4)14-16-42/h19-22,24,38H,3,7-18H2,1-2,4-6H3,(H,39,40)/b33-23+
• InChIKey: KHZBSDBWUYVVPG-GZZLJNBRSA-N
• XLogP: 5.01
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.33
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide (CID 174111918) is N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide.

What is the SMILES notation for N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide is C=NC1=N/C(=C(\C)Cl)Nc2cc(F)c(cc2N(CC)S(C)(=O)=O)OCCCOc2cc(c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)N1.

What is the InChIKey of N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide?

The InChIKey is KHZBSDBWUYVVPG-GZZLJNBRSA-N. The full InChI is InChI=1S/C34H48ClFN8O5S/c1-7-44(50(6,45)46)28-21-30-25(36)19-26(28)38-33(23(2)35)40-34(37-3)39-27-20-32(49-18-8-17-48-30)29(22-31(27)47-5)43-11-9-24(10-12-43)42-15-13-41(4)14-16-42/h19-22,24,38H,3,7-18H2,1-2,4-6H3,(H,39,40)/b33-23+.

What are the key properties of N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide?

N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide has a molecular weight of 735.33 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-3-(1-chloroethylidene)-21-fluoro-8-methoxy-5-(methylideneamino)-10-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-12,16-dioxa-2,4,6-triazatricyclo[15.2.2.17,11]docosa-1(20),4,7(22),8,10,17(21),18-heptaen-19-yl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 174111918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).