7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one

C13H14ClNO2 — CID 10264190

IUPAC7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESO=C1Cc2cc(C(=O)CCCl)ccc2CCN1
InChIInChI=1S/C13H14ClNO2/c14-5-3-12(16)10-2-1-9-4-6-15-13(17)8-11(9)7-10/h1-2,7H,3-6,8H2,(H,15,17)
InChIKeySPBVOELTLXJSJI-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.71
Rot. Bonds3

About 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one

7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one (PubChem CID 10264190) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one.

Molecular Properties

Compound Name7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one
PubChem CID10264190
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one
SMILESO=C1Cc2cc(C(=O)CCCl)ccc2CCN1
InChIInChI=1S/C13H14ClNO2/c14-5-3-12(16)10-2-1-9-4-6-15-13(17)8-11(9)7-10/h1-2,7H,3-6,8H2,(H,15,17)
InChIKeySPBVOELTLXJSJI-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.71
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

2-chloro-1-(2,3-dihydro-1H-indol-5-yl)ethanone;hydrochloride
CID 56766314
ethyl 2-methyl-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-7-yl)oxy]propanoate
CID 58989534
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 135742200
1-(2,3-dihydro-1H-indol-5-yl)pentan-1-one
CID 39163742
1-(2,3-dihydro-1H-indol-6-yl)-4,4,4-trifluorobutan-1-one
CID 116612061
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
1-(2,3-dihydro-1H-indol-6-yl)-5,5,5-trifluoropentan-1-one
CID 116612013
1-(2,3-dihydro-1H-indol-5-yl)heptan-1-one
CID 116554189
4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366624
1-(2,3-dihydro-1H-indol-6-yl)-5-methylhexan-1-one
CID 116611981
1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one
CID 116554292

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The IUPAC name of 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one (CID 10264190) is 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one.
What is the SMILES notation for 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The canonical SMILES for 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one is O=C1Cc2cc(C(=O)CCCl)ccc2CCN1.
What is the InChIKey of 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one?
The InChIKey is SPBVOELTLXJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-5-3-12(16)10-2-1-9-4-6-15-13(17)8-11(9)7-10/h1-2,7H,3-6,8H2,(H,15,17).
What are the key properties of 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one?
7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one has a molecular weight of 251.71 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropanoyl)-1,2,3,5-tetrahydro-3-benzazepin-4-one is sourced from PubChem (CID 10264190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).