1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane

C28H26Cl2N4 — CID 143313316

IUPAC1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
SMILESClc1ccc(-c2ncc(N3CCCN(Cc4ccccc4)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2N4/c29-24-11-7-22(8-12-24)27-28(23-9-13-25(30)14-10-23)32-26(19-31-27)34-16-4-15-33(17-18-34)20-21-5-2-1-3-6-21/h1-3,5-14,19H,4,15-18,20H2
InChIKeyFGYDVGIOOYGOOL-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.83
Rot. Bonds5

About 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane

1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane (PubChem CID 143313316) has the molecular formula C28H26Cl2N4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
PubChem CID143313316
Molecular FormulaC28H26Cl2N4
Molecular Weight489.45 g/mol
Exact Mass488.15
IUPAC Name1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane
SMILESClc1ccc(-c2ncc(N3CCCN(Cc4ccccc4)CC3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26Cl2N4/c29-24-11-7-22(8-12-24)27-28(23-9-13-25(30)14-10-23)32-26(19-31-27)34-16-4-15-33(17-18-34)20-21-5-2-1-3-6-21/h1-3,5-14,19H,4,15-18,20H2
InChIKeyFGYDVGIOOYGOOL-UHFFFAOYSA-N
XLogP6.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane (CID 143313316) is 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane is Clc1ccc(-c2ncc(N3CCCN(Cc4ccccc4)CC3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane?
The InChIKey is FGYDVGIOOYGOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4/c29-24-11-7-22(8-12-24)27-28(23-9-13-25(30)14-10-23)32-26(19-31-27)34-16-4-15-33(17-18-34)20-21-5-2-1-3-6-21/h1-3,5-14,19H,4,15-18,20H2.
What are the key properties of 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane?
1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane has a molecular weight of 489.45 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 143313316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).