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

C25H31FN2O2 — CID 16746455

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C25H31FN2O2/c1-3-4-5-16-27-17-6-7-24(21-10-14-23(30-2)15-11-21)28(25(29)19-27)18-20-8-12-22(26)13-9-20/h6-15,24H,3-5,16-19H2,1-2H3/b7-6-
InChIKeyPBDLWYSUITYFND-SREVYHEPSA-N
MW410.53 g/mol
LogP4.97
Rot. Bonds8

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

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 16746455) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID16746455
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C25H31FN2O2/c1-3-4-5-16-27-17-6-7-24(21-10-14-23(30-2)15-11-21)28(25(29)19-27)18-20-8-12-22(26)13-9-20/h6-15,24H,3-5,16-19H2,1-2H3/b7-6-
InChIKeyPBDLWYSUITYFND-SREVYHEPSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.97
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 (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 16746455) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one is CCCCCN1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is PBDLWYSUITYFND-SREVYHEPSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-3-4-5-16-27-17-6-7-24(21-10-14-23(30-2)15-11-21)28(25(29)19-27)18-20-8-12-22(26)13-9-20/h6-15,24H,3-5,16-19H2,1-2H3/b7-6-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 410.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 16746455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).