(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide

C28H28N2O2 — CID 23631435

IUPAC(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide
SMILESO=C(NCc1ccccc1)C1/C=C(/c2ccccc2)N(Cc2ccccc2)C(=O)CCC1
InChIInChI=1S/C28H28N2O2/c31-27-18-10-17-25(28(32)29-20-22-11-4-1-5-12-22)19-26(24-15-8-3-9-16-24)30(27)21-23-13-6-2-7-14-23/h1-9,11-16,19,25H,10,17-18,20-21H2,(H,29,32)/b26-19-
InChIKeyUDQZJCRIPGFLNC-XHPQRKPJSA-N
MW424.54 g/mol
LogP5.17
Rot. Bonds6

About (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide

(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide (PubChem CID 23631435) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide.

Molecular Properties

Compound Name(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide
PubChem CID23631435
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide
SMILESO=C(NCc1ccccc1)C1/C=C(/c2ccccc2)N(Cc2ccccc2)C(=O)CCC1
InChIInChI=1S/C28H28N2O2/c31-27-18-10-17-25(28(32)29-20-22-11-4-1-5-12-22)19-26(24-15-8-3-9-16-24)30(27)21-23-13-6-2-7-14-23/h1-9,11-16,19,25H,10,17-18,20-21H2,(H,29,32)/b26-19-
InChIKeyUDQZJCRIPGFLNC-XHPQRKPJSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide?
The IUPAC name of (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide (CID 23631435) is (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide.
What is the SMILES notation for (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide?
The canonical SMILES for (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide is O=C(NCc1ccccc1)C1/C=C(/c2ccccc2)N(Cc2ccccc2)C(=O)CCC1.
What is the InChIKey of (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide?
The InChIKey is UDQZJCRIPGFLNC-XHPQRKPJSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-27-18-10-17-25(28(32)29-20-22-11-4-1-5-12-22)19-26(24-15-8-3-9-16-24)30(27)21-23-13-6-2-7-14-23/h1-9,11-16,19,25H,10,17-18,20-21H2,(H,29,32)/b26-19-.
What are the key properties of (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide?
(7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N,1-dibenzyl-2-oxo-8-phenyl-3,4,5,6-tetrahydroazocine-6-carboxamide is sourced from PubChem (CID 23631435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).