1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C36H43F3N6O3S — CID 169182414

About 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169182414) has the molecular formula C36H43F3N6O3S and a molecular weight of 696.84 g/mol. Its IUPAC name is 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169182414
• Molecular Formula: C36H43F3N6O3S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.31
• IUPAC Name: 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(c4c(c(F)c3n1)-c1ccc(F)c3sc(N)c(c13)C4)OCC(C(C)O)N2CC1(N(C)C)CCC1.FC1CC2CCCN2C1
• InChI: InChI=1S/C29H31F2N5O3S.C7H12FN/c1-13(37)18-11-39-24-15-10-16-20-14(6-7-17(30)25(20)40-26(16)32)19(15)22(31)23-21(24)27(34-28(33-23)38-4)36(18)12-29(35(2)3)8-5-9-29;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,18,37H,5,8-12,32H2,1-4H3;6-7H,1-5H2
• InChIKey: IDNIKKZVJWFFKM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169182414) is 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(c4c(c(F)c3n1)-c1ccc(F)c3sc(N)c(c13)C4)OCC(C(C)O)N2CC1(N(C)C)CCC1.FC1CC2CCCN2C1.

What is the InChIKey of 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is IDNIKKZVJWFFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S.C7H12FN/c1-13(37)18-11-39-24-15-10-16-20-14(6-7-17(30)25(20)40-26(16)32)19(15)22(31)23-21(24)27(34-28(33-23)38-4)36(18)12-29(35(2)3)8-5-9-29;8-6-4-7-2-1-3-9(7)5-6/h6-7,13,18,37H,5,8-12,32H2,1-4H3;6-7H,1-5H2.

What are the key properties of 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 696.84 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-19-[[1-(dimethylamino)cyclobutyl]methyl]-8,13-difluoro-16-methoxy-22-oxa-6-thia-15,17,19-triazahexacyclo[12.8.1.14,7.02,12.018,23.011,24]tetracosa-1(23),2(12),4,7,9,11(24),13,15,17-nonaen-20-yl]ethanol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169182414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).