7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C14H20N2O2 — CID 104525878

IUPAC7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCC(NC)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C14H20N2O2/c1-3-4-12(15-2)10-5-6-13-11(9-10)14(17)16-7-8-18-13/h5-6,9,12,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKDQSIIVLOYVMTN-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.87
Rot. Bonds4

About 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525878) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525878
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCC(NC)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C14H20N2O2/c1-3-4-12(15-2)10-5-6-13-11(9-10)14(17)16-7-8-18-13/h5-6,9,12,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyKDQSIIVLOYVMTN-UHFFFAOYSA-N
XLogP1.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[methylamino(oxan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525855
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525912
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 83853247
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058

Frequently Asked Questions

What is the IUPAC name of 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525878) is 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCCC(NC)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is KDQSIIVLOYVMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-4-12(15-2)10-5-6-13-11(9-10)14(17)16-7-8-18-13/h5-6,9,12,15H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 248.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).