1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone

C26H30ClN3O3 — CID 112806366

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
SMILESCc1noc(C)c1COc1ccc(CC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H30ClN3O3/c1-19-25(20(2)33-28-19)18-32-24-10-6-21(7-11-24)16-26(31)30-13-3-12-29(14-15-30)17-22-4-8-23(27)9-5-22/h4-11H,3,12-18H2,1-2H3
InChIKeyYEAVCXKJQDGQNH-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone (PubChem CID 112806366) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
PubChem CID112806366
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone
SMILESCc1noc(C)c1COc1ccc(CC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H30ClN3O3/c1-19-25(20(2)33-28-19)18-32-24-10-6-21(7-11-24)16-26(31)30-13-3-12-29(14-15-30)17-22-4-8-23(27)9-5-22/h4-11H,3,12-18H2,1-2H3
InChIKeyYEAVCXKJQDGQNH-UHFFFAOYSA-N
XLogP4.80
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771162
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260314
(3R)-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]piperidine-3-carboxamide
CID 9292651
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 30874435
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 27733634
2-(4-ethoxyphenyl)-1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599072
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134703380
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31729088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone (CID 112806366) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone is Cc1noc(C)c1COc1ccc(CC(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone?
The InChIKey is YEAVCXKJQDGQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-19-25(20(2)33-28-19)18-32-24-10-6-21(7-11-24)16-26(31)30-13-3-12-29(14-15-30)17-22-4-8-23(27)9-5-22/h4-11H,3,12-18H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone has a molecular weight of 468.00 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 112806366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).