N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

C26H27N3O3 — CID 1455943

IUPACN-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
InChIInChI=1S/C26H27N3O3/c1-3-23-26(31)29(22-15-19(2)12-13-24(22)32-23)18-25(30)28(16-20-9-5-4-6-10-20)17-21-11-7-8-14-27-21/h4-15,23H,3,16-18H2,1-2H3/t23-/m0/s1
InChIKeyNLHTZHYMJOHYQS-QHCPKHFHSA-N
MW429.52 g/mol
LogP4.12
Rot. Bonds7

About N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 1455943) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID1455943
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC NameN-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
InChIInChI=1S/C26H27N3O3/c1-3-23-26(31)29(22-15-19(2)12-13-24(22)32-23)18-25(30)28(16-20-9-5-4-6-10-20)17-21-11-7-8-14-27-21/h4-15,23H,3,16-18H2,1-2H3/t23-/m0/s1
InChIKeyNLHTZHYMJOHYQS-QHCPKHFHSA-N
XLogP4.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 1455943) is N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O.
What is the InChIKey of N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is NLHTZHYMJOHYQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-23-26(31)29(22-15-19(2)12-13-24(22)32-23)18-25(30)28(16-20-9-5-4-6-10-20)17-21-11-7-8-14-27-21/h4-15,23H,3,16-18H2,1-2H3/t23-/m0/s1.
What are the key properties of N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2S)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 1455943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).