(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

C28H25F4N3O3 — CID 16746317

IUPAC(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESCOc1ccc(C2/C=C\CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F4N3O3/c1-38-24-14-6-20(7-15-24)25-3-2-16-34(18-26(36)35(25)17-19-4-10-22(29)11-5-19)27(37)33-23-12-8-21(9-13-23)28(30,31)32/h2-15,25H,16-18H2,1H3,(H,33,37)/b3-2-
InChIKeyZCIOPRFMEZTYMH-IHWYPQMZSA-N
MW527.52 g/mol
LogP6.03
Rot. Bonds5

About (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide

(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (PubChem CID 16746317) has the molecular formula C28H25F4N3O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.

Molecular Properties

Compound Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
PubChem CID16746317
Molecular FormulaC28H25F4N3O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide
SMILESCOc1ccc(C2/C=C\CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H25F4N3O3/c1-38-24-14-6-20(7-15-24)25-3-2-16-34(18-26(36)35(25)17-19-4-10-22(29)11-5-19)27(37)33-23-12-8-21(9-13-23)28(30,31)32/h2-15,25H,16-18H2,1H3,(H,33,37)/b3-2-
InChIKeyZCIOPRFMEZTYMH-IHWYPQMZSA-N
XLogP6.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
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)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The IUPAC name of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide (CID 16746317) is (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide.
What is the SMILES notation for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The canonical SMILES for (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is COc1ccc(C2/C=C\CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
The InChIKey is ZCIOPRFMEZTYMH-IHWYPQMZSA-N. The full InChI is InChI=1S/C28H25F4N3O3/c1-38-24-14-6-20(7-15-24)25-3-2-16-34(18-26(36)35(25)17-19-4-10-22(29)11-5-19)27(37)33-23-12-8-21(9-13-23)28(30,31)32/h2-15,25H,16-18H2,1H3,(H,33,37)/b3-2-.
What are the key properties of (6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide?
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide has a molecular weight of 527.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 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)-3-oxo-N-[4-(trifluoromethyl)phenyl]-5,8-dihydro-2H-1,4-diazocine-1-carboxamide is sourced from PubChem (CID 16746317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).