3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

C17H16ClN5O — CID 133284104

IUPAC3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN5O/c18-14-4-2-13(3-5-14)17(24)23-9-1-8-22(10-11-23)16-15(12-19)20-6-7-21-16/h2-7H,1,8-11H2
InChIKeyUFKLBHDWDVUZET-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.35
Rot. Bonds2

About 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile (PubChem CID 133284104) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
PubChem CID133284104
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN5O/c18-14-4-2-13(3-5-14)17(24)23-9-1-8-22(10-11-23)16-15(12-19)20-6-7-21-16/h2-7H,1,8-11H2
InChIKeyUFKLBHDWDVUZET-UHFFFAOYSA-N
XLogP2.35
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
3-[4-(2,3-dihydro-1H-indene-1-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 138387660
(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133284357
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
3-[4-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 50964675
3-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283854
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 171335787

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile (CID 133284104) is 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
The InChIKey is UFKLBHDWDVUZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-14-4-2-13(3-5-14)17(24)23-9-1-8-22(10-11-23)16-15(12-19)20-6-7-21-16/h2-7H,1,8-11H2.
What are the key properties of 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile?
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile has a molecular weight of 341.80 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).