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

C14H17N3O3 — CID 82062962

IUPAC6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCNCC3)ccc21
InChIInChI=1S/C14H17N3O3/c1-16-11-4-3-10(9-12(11)20-14(16)19)13(18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZVHVEMWWYDZNOU-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.57
Rot. Bonds1

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

6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82062962) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82062962
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCCNCC3)ccc21
InChIInChI=1S/C14H17N3O3/c1-16-11-4-3-10(9-12(11)20-14(16)19)13(18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZVHVEMWWYDZNOU-UHFFFAOYSA-N
XLogP0.57
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
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
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110804558
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
6-(1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 95475622
2-[2-oxo-5-(piperazine-1-carbonyl)-1,3-benzoxazol-3-yl]acetamide
CID 82062931
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one (CID 82062962) is 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)N3CCCNCC3)ccc21.
What is the InChIKey of 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZVHVEMWWYDZNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-11-4-3-10(9-12(11)20-14(16)19)13(18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 275.31 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82062962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).