N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

C16H21N3O4 — CID 126443498

IUPACN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)NCC[C@H]2COc3ccccc3O2)CCN1
InChIInChI=1S/C16H21N3O4/c20-15-6-9-19(10-8-17-15)16(21)18-7-5-12-11-22-13-3-1-2-4-14(13)23-12/h1-4,12H,5-11H2,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyVYBXVIZXAXWQBT-LBPRGKRZSA-N
MW319.36 g/mol
LogP0.75
Rot. Bonds3

About N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 126443498) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID126443498
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESO=C1CCN(C(=O)NCC[C@H]2COc3ccccc3O2)CCN1
InChIInChI=1S/C16H21N3O4/c20-15-6-9-19(10-8-17-15)16(21)18-7-5-12-11-22-13-3-1-2-4-14(13)23-12/h1-4,12H,5-11H2,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyVYBXVIZXAXWQBT-LBPRGKRZSA-N
XLogP0.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 119069583
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
CID 126435416
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 99945179
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 95142240
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 99930693
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 99937966
5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 71933189
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 99933072
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 86912636
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 126443498) is N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is O=C1CCN(C(=O)NCC[C@H]2COc3ccccc3O2)CCN1.
What is the InChIKey of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is VYBXVIZXAXWQBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-15-6-9-19(10-8-17-15)16(21)18-7-5-12-11-22-13-3-1-2-4-14(13)23-12/h1-4,12H,5-11H2,(H,17,20)(H,18,21)/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126443498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).