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

C26H31FN2O3 — CID 24868160

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1C
InChIInChI=1S/C26H31FN2O3/c1-4-5-8-25(30)28-17-6-7-24(21-11-15-23(32-3)16-12-21)29(26(31)19(28)2)18-20-9-13-22(27)14-10-20/h6-7,9-16,19,24H,4-5,8,17-18H2,1-3H3/b7-6-
InChIKeyGAORUOWJQKTBFH-SREVYHEPSA-N
MW438.54 g/mol
LogP4.88
Rot. Bonds7

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

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one (PubChem CID 24868160) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
PubChem CID24868160
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
SMILESCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1C
InChIInChI=1S/C26H31FN2O3/c1-4-5-8-25(30)28-17-6-7-24(21-11-15-23(32-3)16-12-21)29(26(31)19(28)2)18-20-9-13-22(27)14-10-20/h6-7,9-16,19,24H,4-5,8,17-18H2,1-3H3/b7-6-
InChIKeyGAORUOWJQKTBFH-SREVYHEPSA-N
XLogP4.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one (CID 24868160) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one is CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1C.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
The InChIKey is GAORUOWJQKTBFH-SREVYHEPSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-4-5-8-25(30)28-17-6-7-24(21-11-15-23(32-3)16-12-21)29(26(31)19(28)2)18-20-9-13-22(27)14-10-20/h6-7,9-16,19,24H,4-5,8,17-18H2,1-3H3/b7-6-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one has a molecular weight of 438.54 g/mol, XLogP of 4.88, 7 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)-2-methyl-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one is sourced from PubChem (CID 24868160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).