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

C15H14ClNO3 — CID 104526628

IUPAC7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCO3)o1
InChIInChI=1S/C15H14ClNO3/c1-9-2-4-13(20-9)14(16)10-3-5-12-11(8-10)15(18)17-6-7-19-12/h2-5,8,14H,6-7H2,1H3,(H,17,18)
InChIKeyHSVRIVZRBRNGKE-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.04
Rot. Bonds2

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

7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526628) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526628
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCO3)o1
InChIInChI=1S/C15H14ClNO3/c1-9-2-4-13(20-9)14(16)10-3-5-12-11(8-10)15(18)17-6-7-19-12/h2-5,8,14H,6-7H2,1H3,(H,17,18)
InChIKeyHSVRIVZRBRNGKE-UHFFFAOYSA-N
XLogP3.04
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
7-[(5-bromothiophen-2-yl)-chloromethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526592
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526586
7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526274
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526628) is 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cc1ccc(C(Cl)c2ccc3c(c2)C(=O)NCCO3)o1.
What is the InChIKey of 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HSVRIVZRBRNGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-2-4-13(20-9)14(16)10-3-5-12-11(8-10)15(18)17-6-7-19-12/h2-5,8,14H,6-7H2,1H3,(H,17,18).
What are the key properties of 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 291.73 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).