(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

C21H27N3O2 — CID 70772243

IUPAC(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ncoc1C1CC1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-21(19-20(18-9-10-18)26-16-22-19)24-13-5-12-23(14-15-24)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2
InChIKeyKEPPGBCXECLNQF-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.33
Rot. Bonds6

About (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70772243) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID70772243
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ncoc1C1CC1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-21(19-20(18-9-10-18)26-16-22-19)24-13-5-12-23(14-15-24)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2
InChIKeyKEPPGBCXECLNQF-UHFFFAOYSA-N
XLogP3.33
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 70772243) is (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is O=C(c1ncoc1C1CC1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KEPPGBCXECLNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(19-20(18-9-10-18)26-16-22-19)24-13-5-12-23(14-15-24)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2.
What are the key properties of (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
(5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,3-oxazol-4-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70772243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).