7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C17H20ClNO2 — CID 104526586

IUPAC7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Cl)C3C4CCCCC43)cc21
InChIInChI=1S/C17H20ClNO2/c18-16(15-11-3-1-2-4-12(11)15)10-5-6-14-13(9-10)17(20)19-7-8-21-14/h5-6,9,11-12,15-16H,1-4,7-8H2,(H,19,20)
InChIKeyJBOPMHORKHTHGI-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.52
Rot. Bonds2

About 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526586) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526586
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(Cl)C3C4CCCCC43)cc21
InChIInChI=1S/C17H20ClNO2/c18-16(15-11-3-1-2-4-12(11)15)10-5-6-14-13(9-10)17(20)19-7-8-21-14/h5-6,9,11-12,15-16H,1-4,7-8H2,(H,19,20)
InChIKeyJBOPMHORKHTHGI-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526586) is 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(Cl)C3C4CCCCC43)cc21.
What is the InChIKey of 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is JBOPMHORKHTHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c18-16(15-11-3-1-2-4-12(11)15)10-5-6-14-13(9-10)17(20)19-7-8-21-14/h5-6,9,11-12,15-16H,1-4,7-8H2,(H,19,20).
What are the key properties of 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 305.81 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-bicyclo[4.1.0]heptanyl(chloro)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).