tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate

C15H21N5O2 — CID 133283889

IUPACtert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-8-4-7-19(9-10-20)13-12(11-16)17-5-6-18-13/h5-6H,4,7-10H2,1-3H3
InChIKeyJTXUDLUVMKOGSZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.80
Rot. Bonds1

About tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 133283889) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID133283889
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Nametert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nccnc2C#N)CC1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-8-4-7-19(9-10-20)13-12(11-16)17-5-6-18-13/h5-6H,4,7-10H2,1-3H3
InChIKeyJTXUDLUVMKOGSZ-UHFFFAOYSA-N
XLogP1.80
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate (CID 133283889) is tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2nccnc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is JTXUDLUVMKOGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-8-4-7-19(9-10-20)13-12(11-16)17-5-6-18-13/h5-6H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 133283889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).