(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one

C34H39FN2O3 — CID 16746486

IUPAC(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39FN2O3/c1-3-4-5-9-14-33(38)36-23-10-13-31(28-17-21-30(40-2)22-18-28)37(25-27-15-19-29(35)20-16-27)34(39)32(36)24-26-11-7-6-8-12-26/h6-8,10-13,15-22,31-32H,3-5,9,14,23-25H2,1-2H3/b13-10-/t31?,32-/m1/s1
InChIKeyKKSTZBSXUXIFAN-UOBFLOMHSA-N
MW542.70 g/mol
LogP6.88
Rot. Bonds11

About (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one

(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746486) has the molecular formula C34H39FN2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746486
Molecular FormulaC34H39FN2O3
Molecular Weight542.70 g/mol
Exact Mass542.29
IUPAC Name(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39FN2O3/c1-3-4-5-9-14-33(38)36-23-10-13-31(28-17-21-30(40-2)22-18-28)37(25-27-15-19-29(35)20-16-27)34(39)32(36)24-26-11-7-6-8-12-26/h6-8,10-13,15-22,31-32H,3-5,9,14,23-25H2,1-2H3/b13-10-/t31?,32-/m1/s1
InChIKeyKKSTZBSXUXIFAN-UOBFLOMHSA-N
XLogP6.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746486) is (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1.
What is the InChIKey of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is KKSTZBSXUXIFAN-UOBFLOMHSA-N. The full InChI is InChI=1S/C34H39FN2O3/c1-3-4-5-9-14-33(38)36-23-10-13-31(28-17-21-30(40-2)22-18-28)37(25-27-15-19-29(35)20-16-27)34(39)32(36)24-26-11-7-6-8-12-26/h6-8,10-13,15-22,31-32H,3-5,9,14,23-25H2,1-2H3/b13-10-/t31?,32-/m1/s1.
What are the key properties of (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one?
(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 542.70 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).