(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate

C17H14ClN3O4 — CID 70348371

IUPAC(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate
SMILESO=C(Oc1cc(=O)cc2oc3ccc(Cl)cc3nc1-2)N1CCNCC1
InChIInChI=1S/C17H14ClN3O4/c18-10-1-2-13-12(7-10)20-16-14(24-13)8-11(22)9-15(16)25-17(23)21-5-3-19-4-6-21/h1-2,7-9,19H,3-6H2
InChIKeyGLYAMOJBWQOGDY-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.35
Rot. Bonds1

About (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate

(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate (PubChem CID 70348371) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate
PubChem CID70348371
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate
SMILESO=C(Oc1cc(=O)cc2oc3ccc(Cl)cc3nc1-2)N1CCNCC1
InChIInChI=1S/C17H14ClN3O4/c18-10-1-2-13-12(7-10)20-16-14(24-13)8-11(22)9-15(16)25-17(23)21-5-3-19-4-6-21/h1-2,7-9,19H,3-6H2
InChIKeyGLYAMOJBWQOGDY-UHFFFAOYSA-N
XLogP2.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate?
The IUPAC name of (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate (CID 70348371) is (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate.
What is the SMILES notation for (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate?
The canonical SMILES for (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate is O=C(Oc1cc(=O)cc2oc3ccc(Cl)cc3nc1-2)N1CCNCC1.
What is the InChIKey of (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate?
The InChIKey is GLYAMOJBWQOGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-10-1-2-13-12(7-10)20-16-14(24-13)8-11(22)9-15(16)25-17(23)21-5-3-19-4-6-21/h1-2,7-9,19H,3-6H2.
What are the key properties of (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate?
(8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate has a molecular weight of 359.77 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-3-oxophenoxazin-1-yl) piperazine-1-carboxylate is sourced from PubChem (CID 70348371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).