1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane

C17H22N4 — CID 64949388

IUPAC1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
SMILESCc1cnc(CN2CCCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C17H22N4/c1-14-10-20-16(11-19-14)12-21-9-5-8-18-17(13-21)15-6-3-2-4-7-15/h2-4,6-7,10-11,17-18H,5,8-9,12-13H2,1H3
InChIKeyRIHSDJMHGJSYOZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.32
Rot. Bonds3

About 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane

1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane (PubChem CID 64949388) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
PubChem CID64949388
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
SMILESCc1cnc(CN2CCCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C17H22N4/c1-14-10-20-16(11-19-14)12-21-9-5-8-18-17(13-21)15-6-3-2-4-7-15/h2-4,6-7,10-11,17-18H,5,8-9,12-13H2,1H3
InChIKeyRIHSDJMHGJSYOZ-UHFFFAOYSA-N
XLogP2.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane (CID 64949388) is 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane is Cc1cnc(CN2CCCNC(c3ccccc3)C2)cn1.
What is the InChIKey of 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane?
The InChIKey is RIHSDJMHGJSYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-14-10-20-16(11-19-14)12-21-9-5-8-18-17(13-21)15-6-3-2-4-7-15/h2-4,6-7,10-11,17-18H,5,8-9,12-13H2,1H3.
What are the key properties of 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane?
1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane has a molecular weight of 282.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64949388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).