3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H22ClN3O2 — CID 139008558

IUPAC3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-5-16(6-9-17)21(27)25-13-11-24(12-14-25)19-10-7-15-3-1-2-4-18(15)23-20(19)26/h1-6,8-9,19H,7,10-14H2,(H,23,26)
InChIKeyLDUQLHMFSFECSF-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.05
Rot. Bonds2

About 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 139008558) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID139008558
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-5-16(6-9-17)21(27)25-13-11-24(12-14-25)19-10-7-15-3-1-2-4-18(15)23-20(19)26/h1-6,8-9,19H,7,10-14H2,(H,23,26)
InChIKeyLDUQLHMFSFECSF-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
(3,4-difluorophenyl)-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]methanone
CID 110399834
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
CID 129434620
3-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313910
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
CID 103529855
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
1'-(4-chlorobenzoyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 56892371

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 139008558) is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LDUQLHMFSFECSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-17-8-5-16(6-9-17)21(27)25-13-11-24(12-14-25)19-10-7-15-3-1-2-4-18(15)23-20(19)26/h1-6,8-9,19H,7,10-14H2,(H,23,26).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 383.88 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 139008558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).