N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

C28H27Cl2N3O4 — CID 10325001

IUPACN-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26ClN3O4.ClH/c29-22-8-11-25-21(16-22)18-36-28(35)32(25)24-12-14-31(15-13-24)17-26(33)30-23-9-6-20(7-10-23)27(34)19-4-2-1-3-5-19;/h1-11,16,24H,12-15,17-18H2,(H,30,33);1H
InChIKeyLIAHKWQRJONLQL-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.55
Rot. Bonds6

About N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10325001) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10325001
Molecular FormulaC28H27Cl2N3O4
Molecular Weight540.45 g/mol
Exact Mass539.14
IUPAC NameN-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26ClN3O4.ClH/c29-22-8-11-25-21(16-22)18-36-28(35)32(25)24-12-14-31(15-13-24)17-26(33)30-23-9-6-20(7-10-23)27(34)19-4-2-1-3-5-19;/h1-11,16,24H,12-15,17-18H2,(H,30,33);1H
InChIKeyLIAHKWQRJONLQL-UHFFFAOYSA-N
XLogP5.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10325001) is N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is LIAHKWQRJONLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4.ClH/c29-22-8-11-25-21(16-22)18-36-28(35)32(25)24-12-14-31(15-13-24)17-26(33)30-23-9-6-20(7-10-23)27(34)19-4-2-1-3-5-19;/h1-11,16,24H,12-15,17-18H2,(H,30,33);1H.
What are the key properties of N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 540.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10325001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).