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

C28H30ClN3O4 — CID 10481363

IUPAC2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-20-7-12-26-21(17-20)19-34-28(33)31(26)23-13-15-30(16-14-23)18-27(32)29-22-8-10-25(11-9-22)35-24-5-3-2-4-6-24;/h2-12,17,23H,13-16,18-19H2,1H3,(H,29,32);1H
InChIKeyRPHTWGCGKVSCEF-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.77
Rot. Bonds6

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

2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (PubChem CID 10481363) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
PubChem CID10481363
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-20-7-12-26-21(17-20)19-34-28(33)31(26)23-13-15-30(16-14-23)18-27(32)29-22-8-10-25(11-9-22)35-24-5-3-2-4-6-24;/h2-12,17,23H,13-16,18-19H2,1H3,(H,29,32);1H
InChIKeyRPHTWGCGKVSCEF-UHFFFAOYSA-N
XLogP5.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (CID 10481363) is 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is Cc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.Cl.
What is the InChIKey of 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The InChIKey is RPHTWGCGKVSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.ClH/c1-20-7-12-26-21(17-20)19-34-28(33)31(26)23-13-15-30(16-14-23)18-27(32)29-22-8-10-25(11-9-22)35-24-5-3-2-4-6-24;/h2-12,17,23H,13-16,18-19H2,1H3,(H,29,32);1H.
What are the key properties of 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 10481363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).