6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

C19H23N3O4 — CID 110809384

IUPAC6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)ccc21
InChIInChI=1S/C19H23N3O4/c1-20-15-7-6-14(12-16(15)26-19(20)25)18(24)22-9-3-8-21(10-11-22)17(23)13-4-2-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyUVESPHOVITUPLL-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.61
Rot. Bonds2

About 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one

6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 110809384) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID110809384
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)ccc21
InChIInChI=1S/C19H23N3O4/c1-20-15-7-6-14(12-16(15)26-19(20)25)18(24)22-9-3-8-21(10-11-22)17(23)13-4-2-5-13/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyUVESPHOVITUPLL-UHFFFAOYSA-N
XLogP1.61
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807395
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 82062962
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510
6-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110807060
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
cyclopropyl-[4-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806533
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (CID 110809384) is 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C4CCC4)CC3)ccc21.
What is the InChIKey of 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UVESPHOVITUPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-20-15-7-6-14(12-16(15)26-19(20)25)18(24)22-9-3-8-21(10-11-22)17(23)13-4-2-5-13/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 357.41 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).