1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide

C21H19Cl2N3O4 — CID 43071997

IUPAC1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide
SMILESO=C1COc2cc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H19Cl2N3O4/c22-14-3-1-13(2-4-14)21(29)26-7-5-12(6-8-26)20(28)25-16-10-18-17(9-15(16)23)24-19(27)11-30-18/h1-4,9-10,12H,5-8,11H2,(H,24,27)(H,25,28)
InChIKeyHREMLEWUNZJQIF-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.82
Rot. Bonds3

About 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide

1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide (PubChem CID 43071997) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide
PubChem CID43071997
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide
SMILESO=C1COc2cc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H19Cl2N3O4/c22-14-3-1-13(2-4-14)21(29)26-7-5-12(6-8-26)20(28)25-16-10-18-17(9-15(16)23)24-19(27)11-30-18/h1-4,9-10,12H,5-8,11H2,(H,24,27)(H,25,28)
InChIKeyHREMLEWUNZJQIF-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide (CID 43071997) is 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide is O=C1COc2cc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(Cl)cc2N1.
What is the InChIKey of 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide?
The InChIKey is HREMLEWUNZJQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c22-14-3-1-13(2-4-14)21(29)26-7-5-12(6-8-26)20(28)25-16-10-18-17(9-15(16)23)24-19(27)11-30-18/h1-4,9-10,12H,5-8,11H2,(H,24,27)(H,25,28).
What are the key properties of 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide?
1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide has a molecular weight of 448.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 43071997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).