(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone

C20H21N5O3 — CID 138382647

IUPAC(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3noc(-c4ccccc4)n3)CC2)cn1
InChIInChI=1S/C20H21N5O3/c1-27-17-9-8-16(14-21-17)19(26)24-10-5-11-25(13-12-24)20-22-18(28-23-20)15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyCRSLLMRAUWKECC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.49
Rot. Bonds4

About (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone

(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138382647) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138382647
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(c3noc(-c4ccccc4)n3)CC2)cn1
InChIInChI=1S/C20H21N5O3/c1-27-17-9-8-16(14-21-17)19(26)24-10-5-11-25(13-12-24)20-22-18(28-23-20)15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3
InChIKeyCRSLLMRAUWKECC-UHFFFAOYSA-N
XLogP2.49
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-fluorophenyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 133481811
(6-methoxy-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344220
3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482280
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334454
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342965
(6-methoxy-3-pyridinyl)-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343113
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
[4-(3-fluoro-4-pyridinyl)-1,4-diazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 138385685
1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133482892
[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56749250
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
(6-methoxy-3-pyridinyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;(4-propan-2-yl-1,4-diazepan-1-yl)-pyridin-2-ylmethanone
CID 162132855

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone (CID 138382647) is (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(c3noc(-c4ccccc4)n3)CC2)cn1.
What is the InChIKey of (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CRSLLMRAUWKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-27-17-9-8-16(14-21-17)19(26)24-10-5-11-25(13-12-24)20-22-18(28-23-20)15-6-3-2-4-7-15/h2-4,6-9,14H,5,10-13H2,1H3.
What are the key properties of (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone?
(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138382647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).