(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone

C22H28N4O — CID 119073848

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cnccn2)cc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C22H28N4O/c27-22(19-9-7-18(8-10-19)21-17-23-11-12-24-21)26-14-4-13-25(15-16-26)20-5-2-1-3-6-20/h7-12,17,20H,1-6,13-16H2
InChIKeySPINFGDZRQEFKT-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.62
Rot. Bonds3

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

(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone (PubChem CID 119073848) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
PubChem CID119073848
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cnccn2)cc1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C22H28N4O/c27-22(19-9-7-18(8-10-19)21-17-23-11-12-24-21)26-14-4-13-25(15-16-26)20-5-2-1-3-6-20/h7-12,17,20H,1-6,13-16H2
InChIKeySPINFGDZRQEFKT-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-(4-pyrazin-2-ylphenyl)methanone
CID 119059947
(4-cyclohexylpiperazin-1-yl)-(6-pyridin-3-yl-3-pyridinyl)methanone
CID 53149742
(4-cyclobutyl-1,4-diazepan-1-yl)-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
CID 11304221
N-[4-(4-cyclobutyl-1,4-diazepane-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 11164840
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 29024042
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
6-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-2-methylpyridazin-3-one
CID 44539765
(4-piperidin-1-ylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 57017149
(4-cyclohexylpiperazin-1-yl)-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]methanone
CID 53037663
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone (CID 119073848) is (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone is O=C(c1ccc(-c2cnccn2)cc1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone?
The InChIKey is SPINFGDZRQEFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22(19-9-7-18(8-10-19)21-17-23-11-12-24-21)26-14-4-13-25(15-16-26)20-5-2-1-3-6-20/h7-12,17,20H,1-6,13-16H2.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-(4-pyrazin-2-ylphenyl)methanone is sourced from PubChem (CID 119073848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).