(Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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

C42H49FN8O3 — CID 172596045

About (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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 172596045) has the molecular formula C42H49FN8O3 and a molecular weight of 732.91 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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: 172596045
• Molecular Formula: C42H49FN8O3
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.39
• IUPAC Name: (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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(OCC45CCCN4CC5)nc(N4CCCN=C(/C=C(\N)C(=O)N(C)C)C4)c3\1)C(C)c1c(F)ccc3cc(O)cc2c13
• InChI: InChI=1S/C42H49FN8O3/c1-7-28-36-38(33-24(4)32-30(43)11-10-25-18-27(52)20-29(34(25)32)35(33)37(28)46-23(2)3)47-41(54-22-42-12-8-16-51(42)17-13-42)48-39(36)50-15-9-14-45-26(21-50)19-31(44)40(53)49(5)6/h7,10-11,18-20,23-24,52H,8-9,12-17,21-22,44H2,1-6H3/b28-7-,31-19-,46-37+
• InChIKey: IBTFBTHLWSWNIE-NFKDLDMTSA-N
• XLogP: 5.97
• TPSA: 132.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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 172596045) is (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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(OCC45CCCN4CC5)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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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 IBTFBTHLWSWNIE-NFKDLDMTSA-N. The full InChI is InChI=1S/C42H49FN8O3/c1-7-28-36-38(33-24(4)32-30(43)11-10-25-18-27(52)20-29(34(25)32)35(33)37(28)46-23(2)3)47-41(54-22-42-12-8-16-51(42)17-13-42)48-39(36)50-15-9-14-45-26(21-50)19-31(44)40(53)49(5)6/h7,10-11,18-20,23-24,52H,8-9,12-17,21-22,44H2,1-6H3/b28-7-,31-19-,46-37+.

What are the key properties of (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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 732.91 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[(4Z)-8-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-4-ethylidene-14-fluoro-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 172596045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).