1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine

C89H97F2N19O4 — CID 159413264

About 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine

1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine (PubChem CID 159413264) has the molecular formula C89H97F2N19O4 and a molecular weight of 1534.88 g/mol. Its IUPAC name is 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine.

Molecular Properties

• Compound Name: 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine
• PubChem CID: 159413264
• Molecular Formula: C89H97F2N19O4
• Molecular Weight: 1534.88 g/mol
• Exact Mass: 1533.79
• IUPAC Name: 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine
• SMILES: CC(=O)N1CC(NCc2ccc(-c3ccc4cc3C/C=C\CCOc3nc(N)c5nc(C)n(c5n3)C4)cc2)C1.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4(C)CCC4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(F)(F)C4)cc2)c(c1)C/C=C/CCO3
• InChI: InChI=1S/C30H33N7O2.C30H34N6O.C29H30F2N6O/c1-19-33-27-28(31)34-30-35-29(27)37(19)16-22-9-12-26(24(14-22)6-4-3-5-13-39-30)23-10-7-21(8-11-23)15-32-25-17-36(18-25)20(2)38;1-20-33-26-27(31)34-29-35-28(26)36(20)19-22-10-13-25(24(17-22)7-4-3-5-16-37-29)23-11-8-21(9-12-23)18-32-30(2)14-6-15-30;1-18-34-25-26(32)35-28-36-27(25)37(18)17-20-8-11-24(22(13-20)5-3-2-4-12-38-28)21-9-6-19(7-10-21)16-33-23-14-29(30,31)15-23/h3-4,7-12,14,25,32H,5-6,13,15-18H2,1-2H3,(H2,31,34,35);3-4,8-13,17,32H,5-7,14-16,18-19H2,1-2H3,(H2,31,34,35);2-3,6-11,13,23,33H,4-5,12,14-17H2,1H3,(H2,32,35,36)/b4-3-;4-3+;3-2+
• InChIKey: LOVOTUKPNPLLRU-ONGUJZFXSA-N
• XLogP: 14.18
• TPSA: 292.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.88
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine?

The IUPAC name of 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine (CID 159413264) is 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine.

What is the SMILES notation for 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine?

The canonical SMILES for 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine is CC(=O)N1CC(NCc2ccc(-c3ccc4cc3C/C=C\CCOc3nc(N)c5nc(C)n(c5n3)C4)cc2)C1.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4(C)CCC4)cc2)c(c1)C/C=C/CCO3.Cc1nc2c(N)nc3nc2n1Cc1ccc(-c2ccc(CNC4CC(F)(F)C4)cc2)c(c1)C/C=C/CCO3.

What is the InChIKey of 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine?

The InChIKey is LOVOTUKPNPLLRU-ONGUJZFXSA-N. The full InChI is InChI=1S/C30H33N7O2.C30H34N6O.C29H30F2N6O/c1-19-33-27-28(31)34-30-35-29(27)37(19)16-22-9-12-26(24(14-22)6-4-3-5-13-39-30)23-10-7-21(8-11-23)15-32-25-17-36(18-25)20(2)38;1-20-33-26-27(31)34-29-35-28(26)36(20)19-22-10-13-25(24(17-22)7-4-3-5-16-37-29)23-11-8-21(9-12-23)18-32-30(2)14-6-15-30;1-18-34-25-26(32)35-28-36-27(25)37(18)17-20-8-11-24(22(13-20)5-3-2-4-12-38-28)21-9-6-19(7-10-21)16-33-23-14-29(30,31)15-23/h3-4,7-12,14,25,32H,5-6,13,15-18H2,1-2H3,(H2,31,34,35);3-4,8-13,17,32H,5-7,14-16,18-19H2,1-2H3,(H2,31,34,35);2-3,6-11,13,23,33H,4-5,12,14-17H2,1H3,(H2,32,35,36)/b4-3-;4-3+;3-2+.

What are the key properties of 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine?

1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine has a molecular weight of 1534.88 g/mol, XLogP of 14.18, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[(9Z)-16-amino-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-6-yl]phenyl]methylamino]azetidin-1-yl]ethanone;(9E)-6-[4-[[(3,3-difluorocyclobutyl)amino]methyl]phenyl]-19-methyl-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine;(9E)-19-methyl-6-[4-[[(1-methylcyclobutyl)amino]methyl]phenyl]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,18,20-octaen-16-amine is sourced from PubChem (CID 159413264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).