7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H18N2O3 — CID 104525912

IUPAC7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCNC(c1ccoc1)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C16H18N2O3/c1-2-17-15(12-5-7-20-10-12)11-3-4-14-13(9-11)16(19)18-6-8-21-14/h3-5,7,9-10,15,17H,2,6,8H2,1H3,(H,18,19)
InChIKeyVVAPHPKODGCCIS-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.10
Rot. Bonds4

About 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525912) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525912
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCNC(c1ccoc1)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C16H18N2O3/c1-2-17-15(12-5-7-20-10-12)11-3-4-14-13(9-11)16(19)18-6-8-21-14/h3-5,7,9-10,15,17H,2,6,8H2,1H3,(H,18,19)
InChIKeyVVAPHPKODGCCIS-UHFFFAOYSA-N
XLogP2.10
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526274
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
N-[furan-3-yl-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43625464
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692

Frequently Asked Questions

What is the IUPAC name of 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525912) is 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCNC(c1ccoc1)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is VVAPHPKODGCCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-17-15(12-5-7-20-10-12)11-3-4-14-13(9-11)16(19)18-6-8-21-14/h3-5,7,9-10,15,17H,2,6,8H2,1H3,(H,18,19).
What are the key properties of 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 286.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethylamino(furan-3-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).