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

C16H22ClNO — CID 62678275

IUPAC7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)(C)C(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H22ClNO/c1-4-16(2,3)15(17)12-8-9-13-11(10-12)6-5-7-14(19)18-13/h8-10,15H,4-7H2,1-3H3,(H,18,19)
InChIKeyIKVAKGKFZZZCBL-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.68
Rot. Bonds3

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

7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 62678275) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID62678275
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCC(C)(C)C(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C16H22ClNO/c1-4-16(2,3)15(17)12-8-9-13-11(10-12)6-5-7-14(19)18-13/h8-10,15H,4-7H2,1-3H3,(H,18,19)
InChIKeyIKVAKGKFZZZCBL-UHFFFAOYSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.68
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-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086465
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
6-[1-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083968
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
5-(1-chloro-2,2-dimethylpropyl)-1,3-dihydroindol-2-one
CID 61084779
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103210715
7-(1-amino-3,3,3-trifluoropropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165286

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 62678275) is 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCC(C)(C)C(Cl)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IKVAKGKFZZZCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-4-16(2,3)15(17)12-8-9-13-11(10-12)6-5-7-14(19)18-13/h8-10,15H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 279.81 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 62678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).