N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

C25H25N3O4 — CID 1455606

IUPACN-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)cc1
InChIInChI=1S/C25H25N3O4/c1-18-25(30)28(22-8-3-4-9-23(22)32-18)17-24(29)27(16-20-7-5-6-14-26-20)15-19-10-12-21(31-2)13-11-19/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1
InChIKeyKDUJACDRNVZYBA-GOSISDBHSA-N
MW431.49 g/mol
LogP3.43
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 1455606) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID1455606
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)cc1
InChIInChI=1S/C25H25N3O4/c1-18-25(30)28(22-8-3-4-9-23(22)32-18)17-24(29)27(16-20-7-5-6-14-26-20)15-19-10-12-21(31-2)13-11-19/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1
InChIKeyKDUJACDRNVZYBA-GOSISDBHSA-N
XLogP3.43
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 1455606) is N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)[C@@H](C)Oc3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KDUJACDRNVZYBA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-18-25(30)28(22-8-3-4-9-23(22)32-18)17-24(29)27(16-20-7-5-6-14-26-20)15-19-10-12-21(31-2)13-11-19/h3-14,18H,15-17H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 431.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 1455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).