4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one

C15H21N3O3 — CID 102888503

IUPAC4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2cc3c(cc2N)OCCO3)CC1=O
InChIInChI=1S/C15H21N3O3/c1-17-3-2-4-18(10-15(17)19)9-11-7-13-14(8-12(11)16)21-6-5-20-13/h7-8H,2-6,9-10,16H2,1H3
InChIKeyXONIOLGFGDSJQW-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.70
Rot. Bonds2

About 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888503) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888503
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2cc3c(cc2N)OCCO3)CC1=O
InChIInChI=1S/C15H21N3O3/c1-17-3-2-4-18(10-15(17)19)9-11-7-13-14(8-12(11)16)21-6-5-20-13/h7-8H,2-6,9-10,16H2,1H3
InChIKeyXONIOLGFGDSJQW-UHFFFAOYSA-N
XLogP0.70
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one (CID 102888503) is 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(Cc2cc3c(cc2N)OCCO3)CC1=O.
What is the InChIKey of 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is XONIOLGFGDSJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-3-2-4-18(10-15(17)19)9-11-7-13-14(8-12(11)16)21-6-5-20-13/h7-8H,2-6,9-10,16H2,1H3.
What are the key properties of 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 291.35 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).