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

C19H25N3O4 — CID 110807395

IUPAC6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)17(24)22-9-5-8-21(10-11-22)16(23)13-6-7-14-15(12-13)26-18(25)20(14)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyFIYMGYPZMTZQOE-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.85
Rot. Bonds1

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

6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 110807395) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID110807395
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C19H25N3O4/c1-19(2,3)17(24)22-9-5-8-21(10-11-22)16(23)13-6-7-14-15(12-13)26-18(25)20(14)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyFIYMGYPZMTZQOE-UHFFFAOYSA-N
XLogP1.85
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
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-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807809
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110807340
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807298

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one (CID 110807395) is 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)ccc21.
What is the InChIKey of 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FIYMGYPZMTZQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)17(24)22-9-5-8-21(10-11-22)16(23)13-6-7-14-15(12-13)26-18(25)20(14)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one?
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110807395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).