N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide

C32H42BrFN8O5S — CID 170200797

About N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide

N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide (PubChem CID 170200797) has the molecular formula C32H42BrFN8O5S and a molecular weight of 749.71 g/mol. Its IUPAC name is N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide
• PubChem CID: 170200797
• Molecular Formula: C32H42BrFN8O5S
• Molecular Weight: 749.71 g/mol
• Exact Mass: 748.22
• IUPAC Name: N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1cc(F)c(cc1N(C)S(C)(=O)=O)OCCCO2
• InChI: InChI=1S/C32H42BrFN8O5S/c1-39-10-12-41(13-11-39)21-6-8-42(9-7-21)27-19-29(45-3)25-17-30(27)47-15-5-14-46-28-18-26(40(2)48(4,43)44)24(16-23(28)34)36-31-22(33)20-35-32(37-25)38-31/h16-21H,5-15H2,1-4H3,(H2,35,36,37,38)
• InChIKey: JFSXZQMAPQDLKX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide (CID 170200797) is N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(Br)c(n1)Nc1cc(F)c(cc1N(C)S(C)(=O)=O)OCCCO2.

What is the InChIKey of N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide?

The InChIKey is JFSXZQMAPQDLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrFN8O5S/c1-39-10-12-41(13-11-39)21-6-8-42(9-7-21)27-19-29(45-3)25-17-30(27)47-15-5-14-46-28-18-26(40(2)48(4,43)44)24(16-23(28)34)36-31-22(33)20-35-32(37-25)38-31/h16-21H,5-15H2,1-4H3,(H2,35,36,37,38).

What are the key properties of N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide?

N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide has a molecular weight of 749.71 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-23-fluoro-10-methoxy-12-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-14,18-dioxa-2,6,8,25-tetrazatetracyclo[17.2.2.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,19(23),20-nonaen-21-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170200797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).