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

C17H16ClNO — CID 61086259

IUPAC7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3ccccc3)ccc2N1
InChIInChI=1S/C17H16ClNO/c18-17(12-5-2-1-3-6-12)14-9-10-15-13(11-14)7-4-8-16(20)19-15/h1-3,5-6,9-11,17H,4,7-8H2,(H,19,20)
InChIKeyUVDGUMIWAVZAKS-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.29
Rot. Bonds2

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

7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61086259) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61086259
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(Cl)c3ccccc3)ccc2N1
InChIInChI=1S/C17H16ClNO/c18-17(12-5-2-1-3-6-12)14-9-10-15-13(11-14)7-4-8-16(20)19-15/h1-3,5-6,9-11,17H,4,7-8H2,(H,19,20)
InChIKeyUVDGUMIWAVZAKS-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[chloro(furan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085451
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107964552
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
7-[chloro-(5-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61085236
7-[(3-fluorophenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082022
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
7-[bromo-(3-iodophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 63442904
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61086259) is 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(Cl)c3ccccc3)ccc2N1.
What is the InChIKey of 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is UVDGUMIWAVZAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-17(12-5-2-1-3-6-12)14-9-10-15-13(11-14)7-4-8-16(20)19-15/h1-3,5-6,9-11,17H,4,7-8H2,(H,19,20).
What are the key properties of 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 285.77 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61086259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).