(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone

C24H25ClN4O4 — CID 46445991

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H25ClN4O4/c1-16(23-26-22(27-33-23)17-6-3-2-4-7-17)28-8-10-29(11-9-28)24(30)18-14-19(25)21-20(15-18)31-12-5-13-32-21/h2-4,6-7,14-16H,5,8-13H2,1H3
InChIKeyFNOZGULQRPOGQI-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.07
Rot. Bonds4

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 46445991) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
PubChem CID46445991
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H25ClN4O4/c1-16(23-26-22(27-33-23)17-6-3-2-4-7-17)28-8-10-29(11-9-28)24(30)18-14-19(25)21-20(15-18)31-12-5-13-32-21/h2-4,6-7,14-16H,5,8-13H2,1H3
InChIKeyFNOZGULQRPOGQI-UHFFFAOYSA-N
XLogP4.07
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
(2,3-dichlorophenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46482802
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065087
(5-bromo-3-pyridinyl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065034
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49179356
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274
[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47012450
(3-methylthiophen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 43065073
4-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 43065062
(1-benzylpyrrol-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 55682961
(3-chloro-4,5-dimethoxyphenyl)-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 43073655

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone (CID 46445991) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone is CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is FNOZGULQRPOGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-16(23-26-22(27-33-23)17-6-3-2-4-7-17)28-8-10-29(11-9-28)24(30)18-14-19(25)21-20(15-18)31-12-5-13-32-21/h2-4,6-7,14-16H,5,8-13H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 468.94 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46445991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).