2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide

C24H28BrN3O3 — CID 46473889

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)CN3C(=O)COc4cc(Br)ccc43)cc2)C1
InChIInChI=1S/C24H28BrN3O3/c1-17-3-2-10-27(13-17)14-19-6-4-18(5-7-19)12-26-23(29)15-28-21-9-8-20(25)11-22(21)31-16-24(28)30/h4-9,11,17H,2-3,10,12-16H2,1H3,(H,26,29)
InChIKeyLSLCPWMXRBRPQN-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.72
Rot. Bonds6

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 46473889) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID46473889
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)CN3C(=O)COc4cc(Br)ccc43)cc2)C1
InChIInChI=1S/C24H28BrN3O3/c1-17-3-2-10-27(13-17)14-19-6-4-18(5-7-19)12-26-23(29)15-28-21-9-8-20(25)11-22(21)31-16-24(28)30/h4-9,11,17H,2-3,10,12-16H2,1H3,(H,26,29)
InChIKeyLSLCPWMXRBRPQN-UHFFFAOYSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55714852
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 39997657
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917763
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 55892124
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 38981284
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 55687904
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 87018008
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide (CID 46473889) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide is CC1CCCN(Cc2ccc(CNC(=O)CN3C(=O)COc4cc(Br)ccc43)cc2)C1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is LSLCPWMXRBRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-17-3-2-10-27(13-17)14-19-6-4-18(5-7-19)12-26-23(29)15-28-21-9-8-20(25)11-22(21)31-16-24(28)30/h4-9,11,17H,2-3,10,12-16H2,1H3,(H,26,29).
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 486.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 46473889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).