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

C27H27Cl2N3O4 — CID 10459582

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26ClN3O4.ClH/c28-20-6-11-25-19(16-20)18-34-27(33)31(25)22-12-14-30(15-13-22)17-26(32)29-21-7-9-24(10-8-21)35-23-4-2-1-3-5-23;/h1-11,16,22H,12-15,17-18H2,(H,29,32);1H
InChIKeyIFAPUCAQCWHLBX-UHFFFAOYSA-N
MW528.44 g/mol
LogP6.11
Rot. Bonds6

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

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (PubChem CID 10459582) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
PubChem CID10459582
Molecular FormulaC27H27Cl2N3O4
Molecular Weight528.44 g/mol
Exact Mass527.14
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26ClN3O4.ClH/c28-20-6-11-25-19(16-20)18-34-27(33)31(25)22-12-14-30(15-13-22)17-26(32)29-21-7-9-24(10-8-21)35-23-4-2-1-3-5-23;/h1-11,16,22H,12-15,17-18H2,(H,29,32);1H
InChIKeyIFAPUCAQCWHLBX-UHFFFAOYSA-N
XLogP6.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (CID 10459582) is 2-[4-(6-chloro-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-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The InChIKey is IFAPUCAQCWHLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4.ClH/c28-20-6-11-25-19(16-20)18-34-27(33)31(25)22-12-14-30(15-13-22)17-26(32)29-21-7-9-24(10-8-21)35-23-4-2-1-3-5-23;/h1-11,16,22H,12-15,17-18H2,(H,29,32);1H.
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride has a molecular weight of 528.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 10459582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).