(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone

C16H17ClN4O — CID 122132459

IUPAC(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(c2cnccn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)16(22)21-9-1-8-20(10-11-21)15-12-18-6-7-19-15/h2-7,12H,1,8-11H2
InChIKeyIIKXEIWOSGVBQJ-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.48
Rot. Bonds2

About (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone

(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 122132459) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID122132459
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(c2cnccn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)16(22)21-9-1-8-20(10-11-21)15-12-18-6-7-19-15/h2-7,12H,1,8-11H2
InChIKeyIIKXEIWOSGVBQJ-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylpropyl)phenyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378659
[6-(dimethylamino)-3-pyridinyl]-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 138378091
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
[4-[(R)-methylsulfinyl]phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 33113092
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
[4-(6-methylpyridazin-3-yl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 119066291
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
(5-chloropyrazin-2-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 107244924
(2,3-dichlorophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023174
[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate
CID 129042924

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone (CID 122132459) is (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCCN(c2cnccn2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is IIKXEIWOSGVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)16(22)21-9-1-8-20(10-11-21)15-12-18-6-7-19-15/h2-7,12H,1,8-11H2.
What are the key properties of (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone?
(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 316.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 122132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).