7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one

C21H21N3O2 — CID 71880430

IUPAC7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2coc(-c3ccccc3)n2)CCN1
InChIInChI=1S/C21H21N3O2/c25-20-13-19(16-7-3-1-4-8-16)24(12-11-22-20)14-18-15-26-21(23-18)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,25)
InChIKeyKSCDJDVRCJKODT-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.40
Rot. Bonds4

About 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one

7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 71880430) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID71880430
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2coc(-c3ccccc3)n2)CCN1
InChIInChI=1S/C21H21N3O2/c25-20-13-19(16-7-3-1-4-8-16)24(12-11-22-20)14-18-15-26-21(23-18)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,25)
InChIKeyKSCDJDVRCJKODT-UHFFFAOYSA-N
XLogP3.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one (CID 71880430) is 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(Cc2coc(-c3ccccc3)n2)CCN1.
What is the InChIKey of 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is KSCDJDVRCJKODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20-13-19(16-7-3-1-4-8-16)24(12-11-22-20)14-18-15-26-21(23-18)17-9-5-2-6-10-17/h1-10,15,19H,11-14H2,(H,22,25).
What are the key properties of 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one?
7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 347.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 71880430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).