[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate

C36H48FN5O7 — CID 155758310

About [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate (PubChem CID 155758310) has the molecular formula C36H48FN5O7 and a molecular weight of 681.81 g/mol. Its IUPAC name is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate
• PubChem CID: 155758310
• Molecular Formula: C36H48FN5O7
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.35
• IUPAC Name: [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate
• SMILES: C/C(=C\c1cc(F)cc(N2CCN(C(=O)Cn3cccn3)CC2)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCOCC2)/C=C\[C@@H]1C
• InChI: InChI=1S/C36H48FN5O7/c1-25-5-7-31(43)23-34(45)49-35(26(2)6-8-32(25)48-36(46)41-15-17-47-18-16-41)27(3)19-28-20-29(37)22-30(21-28)39-11-13-40(14-12-39)33(44)24-42-10-4-9-38-42/h4,6,8-10,19-22,25-26,31-32,35,43H,5,7,11-18,23-24H2,1-3H3/b8-6-,27-19+/t25-,26-,31+,32-,35-/m0/s1
• InChIKey: IPWNMHHXACIQQS-BVQUJDMFSA-N
• XLogP: 3.90
• TPSA: 126.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate?

The IUPAC name of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate (CID 155758310) is [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate.

What is the SMILES notation for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate is C/C(=C\c1cc(F)cc(N2CCN(C(=O)Cn3cccn3)CC2)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCOCC2)/C=C\[C@@H]1C.

What is the InChIKey of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate?

The InChIKey is IPWNMHHXACIQQS-BVQUJDMFSA-N. The full InChI is InChI=1S/C36H48FN5O7/c1-25-5-7-31(43)23-34(45)49-35(26(2)6-8-32(25)48-36(46)41-15-17-47-18-16-41)27(3)19-28-20-29(37)22-30(21-28)39-11-13-40(14-12-39)33(44)24-42-10-4-9-38-42/h4,6,8-10,19-22,25-26,31-32,35,43H,5,7,11-18,23-24H2,1-3H3/b8-6-,27-19+/t25-,26-,31+,32-,35-/m0/s1.

What are the key properties of [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate?

[(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate has a molecular weight of 681.81 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(2-pyrazol-1-ylacetyl)piperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] morpholine-4-carboxylate is sourced from PubChem (CID 155758310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).