(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone

C20H20N4O3 — CID 110816041

IUPAC(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2o1
InChIInChI=1S/C20H20N4O3/c1-14-22-16-7-6-15(13-18(16)27-14)19(25)23-9-4-10-24(12-11-23)20(26)17-5-2-3-8-21-17/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyNHLYPZSYZHVJSB-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.52
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone

(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816041) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816041
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2o1
InChIInChI=1S/C20H20N4O3/c1-14-22-16-7-6-15(13-18(16)27-14)19(25)23-9-4-10-24(12-11-23)20(26)17-5-2-3-8-21-17/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyNHLYPZSYZHVJSB-UHFFFAOYSA-N
XLogP2.52
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110810122
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
[4-(pyridine-2-carbonyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 38786418
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545916
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
(4-butylsulfonylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110805000

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816041) is (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1nc2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NHLYPZSYZHVJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-22-16-7-6-15(13-18(16)27-14)19(25)23-9-4-10-24(12-11-23)20(26)17-5-2-3-8-21-17/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.41 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).