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

C16H20ClNO — CID 83148962

IUPAC7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C1CC1)C(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H20ClNO/c1-10(11-5-6-11)16(17)13-7-8-14-12(9-13)3-2-4-15(19)18-14/h7-11,16H,2-6H2,1H3,(H,18,19)
InChIKeyACENUVJZOCQIHG-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.29
Rot. Bonds3

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

7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 83148962) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID83148962
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C1CC1)C(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H20ClNO/c1-10(11-5-6-11)16(17)13-7-8-14-12(9-13)3-2-4-15(19)18-14/h7-11,16H,2-6H2,1H3,(H,18,19)
InChIKeyACENUVJZOCQIHG-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
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-[amino(cyclopentyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342875
7-(1-chloro-2-cyclopropylpropyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 83147844
7-(2-cyclopentyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61083386
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(2-cyclohexyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61080673
7-(2-cyclobutyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103165412
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
2-cyclopentyl-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetic acid
CID 82488767
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 83148962) is 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C1CC1)C(Cl)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is ACENUVJZOCQIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-10(11-5-6-11)16(17)13-7-8-14-12(9-13)3-2-4-15(19)18-14/h7-11,16H,2-6H2,1H3,(H,18,19).
What are the key properties of 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 277.80 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 83148962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).