(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide

C21H19Cl2N3O4 — CID 52533295

IUPAC(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
SMILESO=C1COc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)cc2N1
InChIInChI=1S/C21H19Cl2N3O4/c22-15-5-3-12(8-16(15)23)21(29)26-7-1-2-13(10-26)20(28)24-14-4-6-18-17(9-14)25-19(27)11-30-18/h3-6,8-9,13H,1-2,7,10-11H2,(H,24,28)(H,25,27)/t13-/m1/s1
InChIKeyWWYLFJRAMXQNGS-CYBMUJFWSA-N
MW448.31 g/mol
LogP3.82
Rot. Bonds3

About (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide

(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide (PubChem CID 52533295) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
PubChem CID52533295
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
SMILESO=C1COc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)cc2N1
InChIInChI=1S/C21H19Cl2N3O4/c22-15-5-3-12(8-16(15)23)21(29)26-7-1-2-13(10-26)20(28)24-14-4-6-18-17(9-14)25-19(27)11-30-18/h3-6,8-9,13H,1-2,7,10-11H2,(H,24,28)(H,25,27)/t13-/m1/s1
InChIKeyWWYLFJRAMXQNGS-CYBMUJFWSA-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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Related Compounds

N-(3,4-dichlorophenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46568104
1-(3,4-dichlorobenzoyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 55630854
1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 55633097
1-(3,4-dichlorobenzoyl)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 55633132
N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329301
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46449131
1-(3-chloro-4-hydroxybenzoyl)-N-phenylpiperidine-3-carboxamide
CID 18110511
(3R)-3-N-(3,4-dichlorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 94161112
1-(3,4-dichlorobenzoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 55633629
N-(3-chloro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22548726
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide (CID 52533295) is (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide is O=C1COc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)cc2N1.
What is the InChIKey of (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?
The InChIKey is WWYLFJRAMXQNGS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c22-15-5-3-12(8-16(15)23)21(29)26-7-1-2-13(10-26)20(28)24-14-4-6-18-17(9-14)25-19(27)11-30-18/h3-6,8-9,13H,1-2,7,10-11H2,(H,24,28)(H,25,27)/t13-/m1/s1.
What are the key properties of (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide?
(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-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 (3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 52533295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).