3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one

C16H21N3O3 — CID 136553480

IUPAC3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCOC(C)C3)ccc21
InChIInChI=1S/C16H21N3O3/c1-3-19-14-6-5-12(9-13(14)17-16(19)21)15(20)18-7-4-8-22-11(2)10-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21)
InChIKeyPMVAGYHAJGTXCB-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.60
Rot. Bonds2

About 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one

3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one (PubChem CID 136553480) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one
PubChem CID136553480
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCOC(C)C3)ccc21
InChIInChI=1S/C16H21N3O3/c1-3-19-14-6-5-12(9-13(14)17-16(19)21)15(20)18-7-4-8-22-11(2)10-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21)
InChIKeyPMVAGYHAJGTXCB-UHFFFAOYSA-N
XLogP1.60
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 138036070
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 70729310
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
N-(2-aminoethyl)-1-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperidine-3-carboxamide
CID 119481479
3-ethyl-7-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119539121
3-cyclopentyl-6-[3-(methylaminomethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 119398391

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one (CID 136553480) is 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2cc(C(=O)N3CCCOC(C)C3)ccc21.
What is the InChIKey of 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one?
The InChIKey is PMVAGYHAJGTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-19-14-6-5-12(9-13(14)17-16(19)21)15(20)18-7-4-8-22-11(2)10-18/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,17,21).
What are the key properties of 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one?
3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 136553480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).