N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

C29H30ClN3O4 — CID 10052376

IUPACN-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-20-6-5-9-23-19-36-29(35)32(27(20)23)25-14-16-31(17-15-25)18-26(33)30-24-12-10-22(11-13-24)28(34)21-7-3-2-4-8-21;/h2-13,25H,14-19H2,1H3,(H,30,33);1H
InChIKeyPSEZXGPTQSCJJG-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.21
Rot. Bonds6

About N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride

N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10052376) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10052376
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC NameN-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2.Cl
InChIInChI=1S/C29H29N3O4.ClH/c1-20-6-5-9-23-19-36-29(35)32(27(20)23)25-14-16-31(17-15-25)18-26(33)30-24-12-10-22(11-13-24)28(34)21-7-3-2-4-8-21;/h2-13,25H,14-19H2,1H3,(H,30,33);1H
InChIKeyPSEZXGPTQSCJJG-UHFFFAOYSA-N
XLogP5.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.21
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-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10052376) is N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cc1cccc2c1N(C1CCN(CC(=O)Nc3ccc(C(=O)c4ccccc4)cc3)CC1)C(=O)OC2.Cl.
What is the InChIKey of N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is PSEZXGPTQSCJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4.ClH/c1-20-6-5-9-23-19-36-29(35)32(27(20)23)25-14-16-31(17-15-25)18-26(33)30-24-12-10-22(11-13-24)28(34)21-7-3-2-4-8-21;/h2-13,25H,14-19H2,1H3,(H,30,33);1H.
What are the key properties of N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 520.03 g/mol, XLogP of 5.21, 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-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10052376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).