3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one

C19H20N4O3 — CID 138379830

IUPAC3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c1=O
InChIInChI=1S/C19H20N4O3/c1-21-9-4-6-14(17(21)24)18(25)22-10-5-11-23(13-12-22)19-20-15-7-2-3-8-16(15)26-19/h2-4,6-9H,5,10-13H2,1H3
InChIKeyJXXJRHREEVTANL-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.88
Rot. Bonds2

About 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one

3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 138379830) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
PubChem CID138379830
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c1=O
InChIInChI=1S/C19H20N4O3/c1-21-9-4-6-14(17(21)24)18(25)22-10-5-11-23(13-12-22)19-20-15-7-2-3-8-16(15)26-19/h2-4,6-9H,5,10-13H2,1H3
InChIKeyJXXJRHREEVTANL-UHFFFAOYSA-N
XLogP1.88
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138384993
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157012907
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 163311949
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 134696920
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one (CID 138379830) is 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one is Cn1cccc(C(=O)N2CCCN(c3nc4ccccc4o3)CC2)c1=O.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is JXXJRHREEVTANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-21-9-4-6-14(17(21)24)18(25)22-10-5-11-23(13-12-22)19-20-15-7-2-3-8-16(15)26-19/h2-4,6-9H,5,10-13H2,1H3.
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 352.39 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 138379830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).