cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C38H34FN5O5 — CID 133106856

IUPACcis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C/c2ccccc2)NC(=O)/C(=C/c2ccccc2)N1
InChIInChI=1S/C38H34FN5O5/c39-29-18-16-28(17-19-29)23-30-35(46)40-24-34(45)41-31(20-25-10-4-1-5-11-25)36(47)43-33(22-27-14-8-3-9-15-27)38(49)44-32(37(48)42-30)21-26-12-6-2-7-13-26/h1-20,22,30,32H,21,23-24H2,(H,40,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)/b31-20-,33-22-/t30-,32+/m0/s1
InChIKeyWYKLLTVTYXZNEJ-PGUCGDMJSA-N
MW659.72 g/mol
LogP3.02
Rot. Bonds6

About cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 133106856) has the molecular formula C38H34FN5O5 and a molecular weight of 659.72 g/mol. Its IUPAC name is cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Namecis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
PubChem CID133106856
Molecular FormulaC38H34FN5O5
Molecular Weight659.72 g/mol
Exact Mass659.25
IUPAC Namecis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C/c2ccccc2)NC(=O)/C(=C/c2ccccc2)N1
InChIInChI=1S/C38H34FN5O5/c39-29-18-16-28(17-19-29)23-30-35(46)40-24-34(45)41-31(20-25-10-4-1-5-11-25)36(47)43-33(22-27-14-8-3-9-15-27)38(49)44-32(37(48)42-30)21-26-12-6-2-7-13-26/h1-20,22,30,32H,21,23-24H2,(H,40,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)/b31-20-,33-22-/t30-,32+/m0/s1
InChIKeyWYKLLTVTYXZNEJ-PGUCGDMJSA-N
XLogP3.02
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.72
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The IUPAC name of cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 133106856) is cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The canonical SMILES for cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is O=C1CNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C/c2ccccc2)NC(=O)/C(=C/c2ccccc2)N1.
What is the InChIKey of cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
The InChIKey is WYKLLTVTYXZNEJ-PGUCGDMJSA-N. The full InChI is InChI=1S/C38H34FN5O5/c39-29-18-16-28(17-19-29)23-30-35(46)40-24-34(45)41-31(20-25-10-4-1-5-11-25)36(47)43-33(22-27-14-8-3-9-15-27)38(49)44-32(37(48)42-30)21-26-12-6-2-7-13-26/h1-20,22,30,32H,21,23-24H2,(H,40,46)(H,41,45)(H,42,48)(H,43,47)(H,44,49)/b31-20-,33-22-/t30-,32+/m0/s1.
What are the key properties of cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone?
cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 659.72 g/mol, XLogP of 3.02, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 133106856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).