(Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C47H61F2N7O3 — CID 172596058

About (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 172596058) has the molecular formula C47H61F2N7O3 and a molecular weight of 810.05 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 172596058
• Molecular Formula: C47H61F2N7O3
• Molecular Weight: 810.05 g/mol
• Exact Mass: 809.48
• IUPAC Name: (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: C/C=C1C(=N/C(C)C)\C2=C(c3nc(OCC(C)(CCCCC)CC(F)CC)nc(N4CCCN=C(/C=C(\N)C(=O)N(C)C)C4)c3\1)C(C)c1c(F)ccc3cc(O)cc2c13
• InChI: InChI=1S/C47H61F2N7O3/c1-10-13-14-18-47(7,24-30(48)11-2)26-59-46-53-43-38-28(6)37-35(49)17-16-29-21-32(57)23-34(39(29)37)40(38)42(52-27(4)5)33(12-3)41(43)44(54-46)56-20-15-19-51-31(25-56)22-36(50)45(58)55(8)9/h12,16-17,21-23,27-28,30,57H,10-11,13-15,18-20,24-26,50H2,1-9H3/b33-12-,36-22-,52-42+
• InChIKey: LHXGAYMGFSQXKQ-YNFTVEMRSA-N
• XLogP: 9.45
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.05
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 172596058) is (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is C/C=C1C(=N/C(C)C)\C2=C(c3nc(OCC(C)(CCCCC)CC(F)CC)nc(N4CCCN=C(/C=C(\N)C(=O)N(C)C)C4)c3\1)C(C)c1c(F)ccc3cc(O)cc2c13.

What is the InChIKey of (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is LHXGAYMGFSQXKQ-YNFTVEMRSA-N. The full InChI is InChI=1S/C47H61F2N7O3/c1-10-13-14-18-47(7,24-30(48)11-2)26-59-46-53-43-38-28(6)37-35(49)17-16-29-21-32(57)23-34(39(29)37)40(38)42(52-27(4)5)33(12-3)41(43)44(54-46)56-20-15-19-51-31(25-56)22-36(50)45(58)55(8)9/h12,16-17,21-23,27-28,30,57H,10-11,13-15,18-20,24-26,50H2,1-9H3/b33-12-,36-22-,52-42+.

What are the key properties of (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

(Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 810.05 g/mol, XLogP of 9.45, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(4Z)-4-ethylidene-14-fluoro-8-[2-(2-fluorobutyl)-2-methylheptoxy]-19-hydroxy-12-methyl-3-propan-2-ylimino-7,9-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),5(10),6,8,13,15,17,19-nonaen-6-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).