7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H14ClNO2 — CID 61085451

IUPAC7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3ccco3)ccc2N1
InChIInChI=1S/C15H14ClNO2/c16-15(13-4-2-8-19-13)11-6-7-12-10(9-11)3-1-5-14(18)17-12/h2,4,6-9,15H,1,3,5H2,(H,17,18)
InChIKeyHSSOHVWNGFTMJZ-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.88
Rot. Bonds2

About 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61085451) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61085451
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3ccco3)ccc2N1
InChIInChI=1S/C15H14ClNO2/c16-15(13-4-2-8-19-13)11-6-7-12-10(9-11)3-1-5-14(18)17-12/h2,4,6-9,15H,1,3,5H2,(H,17,18)
InChIKeyHSSOHVWNGFTMJZ-UHFFFAOYSA-N
XLogP3.88
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[furan-2-yl(methylamino)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43487004
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
6-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086798
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107964552
6-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085173
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
5-[chloro(furan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019208
6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61085451) is 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(Cl)c3ccco3)ccc2N1.
What is the InChIKey of 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is HSSOHVWNGFTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-15(13-4-2-8-19-13)11-6-7-12-10(9-11)3-1-5-14(18)17-12/h2,4,6-9,15H,1,3,5H2,(H,17,18).
What are the key properties of 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 275.74 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61085451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).