2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

C22H23Cl2N3O4 — CID 66975986

IUPAC2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(Oc2cccc(C#N)n2)C(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C22H23Cl2N3O4/c1-22(2,3)18-12-27(21(28)29)11-17(30-19-6-4-5-14(10-25)26-19)20(31-18)13-7-8-15(23)16(24)9-13/h4-9,17-18,20H,11-12H2,1-3H3,(H,28,29)
InChIKeyRPEJYOILVLMWET-UHFFFAOYSA-N
MW464.35 g/mol
LogP5.17
Rot. Bonds3

About 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975986) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975986
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(Oc2cccc(C#N)n2)C(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C22H23Cl2N3O4/c1-22(2,3)18-12-27(21(28)29)11-17(30-19-6-4-5-14(10-25)26-19)20(31-18)13-7-8-15(23)16(24)9-13/h4-9,17-18,20H,11-12H2,1-3H3,(H,28,29)
InChIKeyRPEJYOILVLMWET-UHFFFAOYSA-N
XLogP5.17
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66975986) is 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CC(Oc2cccc(C#N)n2)C(c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is RPEJYOILVLMWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4/c1-22(2,3)18-12-27(21(28)29)11-17(30-19-6-4-5-14(10-25)26-19)20(31-18)13-7-8-15(23)16(24)9-13/h4-9,17-18,20H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 464.35 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).