2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane

C15H21Cl2NO — CID 106253389

IUPAC2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2cc(Cl)ccc2Cl)OC1
InChIInChI=1S/C15H21Cl2NO/c1-3-15(4-2)9-18-8-14(19-10-15)12-7-11(16)5-6-13(12)17/h5-7,14,18H,3-4,8-10H2,1-2H3
InChIKeySKQPHHYCWZVVON-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.46
Rot. Bonds3

About 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane

2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane (PubChem CID 106253389) has the molecular formula C15H21Cl2NO and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane
PubChem CID106253389
Molecular FormulaC15H21Cl2NO
Molecular Weight302.24 g/mol
Exact Mass301.10
IUPAC Name2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane
SMILESCCC1(CC)CNCC(c2cc(Cl)ccc2Cl)OC1
InChIInChI=1S/C15H21Cl2NO/c1-3-15(4-2)9-18-8-14(19-10-15)12-7-11(16)5-6-13(12)17/h5-7,14,18H,3-4,8-10H2,1-2H3
InChIKeySKQPHHYCWZVVON-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane?
The IUPAC name of 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane (CID 106253389) is 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane?
The canonical SMILES for 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane is CCC1(CC)CNCC(c2cc(Cl)ccc2Cl)OC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane?
The InChIKey is SKQPHHYCWZVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-3-15(4-2)9-18-8-14(19-10-15)12-7-11(16)5-6-13(12)17/h5-7,14,18H,3-4,8-10H2,1-2H3.
What are the key properties of 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane?
2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane has a molecular weight of 302.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-6,6-diethyl-1,4-oxazepane is sourced from PubChem (CID 106253389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).