[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone

C21H27N3O2 — CID 75527459

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C21H27N3O2/c1-16-19(17(2)26-22-16)15-23-11-6-12-24(14-13-23)20(25)21(9-10-21)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyIINGFRGTVZSBMH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.06
Rot. Bonds4

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 75527459) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID75527459
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1noc(C)c1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C21H27N3O2/c1-16-19(17(2)26-22-16)15-23-11-6-12-24(14-13-23)20(25)21(9-10-21)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyIINGFRGTVZSBMH-UHFFFAOYSA-N
XLogP3.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone with MolForge

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Related Compounds

[4-anilino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155873936
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-phenylphenyl)-1,4-diazepane-1-carboxamide
CID 23769406
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110646586
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
2-(4-chlorophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110646606
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]fluoren-9-one
CID 23993807
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110646581

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone (CID 75527459) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone is Cc1noc(C)c1CN1CCCN(C(=O)C2(c3ccccc3)CC2)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is IINGFRGTVZSBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-19(17(2)26-22-16)15-23-11-6-12-24(14-13-23)20(25)21(9-10-21)18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 353.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 75527459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).