3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one

C23H26N2O3 — CID 138004597

IUPAC3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one
SMILESCC1(C)Cc2cccc(C(=O)N3CCCNC(=O)C3Cc3ccccc3)c2O1
InChIInChI=1S/C23H26N2O3/c1-23(2)15-17-10-6-11-18(20(17)28-23)22(27)25-13-7-12-24-21(26)19(25)14-16-8-4-3-5-9-16/h3-6,8-11,19H,7,12-15H2,1-2H3,(H,24,26)
InChIKeyUFHYSDVRYHZVLR-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.97
Rot. Bonds3

About 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one

3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one (PubChem CID 138004597) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one
PubChem CID138004597
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one
SMILESCC1(C)Cc2cccc(C(=O)N3CCCNC(=O)C3Cc3ccccc3)c2O1
InChIInChI=1S/C23H26N2O3/c1-23(2)15-17-10-6-11-18(20(17)28-23)22(27)25-13-7-12-24-21(26)19(25)14-16-8-4-3-5-9-16/h3-6,8-11,19H,7,12-15H2,1-2H3,(H,24,26)
InChIKeyUFHYSDVRYHZVLR-UHFFFAOYSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

3-benzyl-4-(2-methylfuran-3-carbonyl)piperazin-2-one
CID 45238924
3-benzyl-4-(2-methyl-1-benzofuran-7-carbonyl)piperazin-2-one
CID 74236865
4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
CID 154873271
3-benzyl-4-ethyl-1,4-diazepan-2-one
CID 146122720
(3R)-3-benzyl-4-(2-fluoro-4-methylbenzoyl)piperazin-2-one
CID 29182015
2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
CID 72938535
(4-benzhydrylpiperazin-1-yl)-(2,2-dimethyl-3H-1-benzofuran-7-yl)methanone
CID 2738415
4-[(2-benzyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122021973
(3S)-3-benzyl-4-(4-hydroxybenzoyl)piperazin-2-one
CID 29028046
(3R)-3-benzyl-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
CID 125143869
(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
3-ethyl-4-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-one
CID 63603518

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one (CID 138004597) is 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one is CC1(C)Cc2cccc(C(=O)N3CCCNC(=O)C3Cc3ccccc3)c2O1.
What is the InChIKey of 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one?
The InChIKey is UFHYSDVRYHZVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)15-17-10-6-11-18(20(17)28-23)22(27)25-13-7-12-24-21(26)19(25)14-16-8-4-3-5-9-16/h3-6,8-11,19H,7,12-15H2,1-2H3,(H,24,26).
What are the key properties of 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one?
3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one has a molecular weight of 378.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2,2-dimethyl-3H-1-benzofuran-7-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 138004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).