6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one

C16H13ClN2O2 — CID 110172586

IUPAC6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one
SMILESO=C1ON=C(c2ccccc2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2/c17-13-6-8-14(9-7-13)19-11-10-15(18-21-16(19)20)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyHMDDHFQWEJGPRZ-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.09
Rot. Bonds2

About 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one

6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one (PubChem CID 110172586) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one
PubChem CID110172586
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one
SMILESO=C1ON=C(c2ccccc2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O2/c17-13-6-8-14(9-7-13)19-11-10-15(18-21-16(19)20)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyHMDDHFQWEJGPRZ-UHFFFAOYSA-N
XLogP4.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one (CID 110172586) is 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one is O=C1ON=C(c2ccccc2)CCN1c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one?
The InChIKey is HMDDHFQWEJGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-13-6-8-14(9-7-13)19-11-10-15(18-21-16(19)20)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one?
6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one has a molecular weight of 300.75 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,6-oxadiazepin-7-one is sourced from PubChem (CID 110172586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).