N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

C22H21N3O4 — CID 645760

IUPACN-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1
InChIInChI=1S/C22H21N3O4/c1-16-8-9-18(29-16)13-24(12-17-5-4-10-23-11-17)21(26)14-25-19-6-2-3-7-20(19)28-15-22(25)27/h2-11H,12-15H2,1H3
InChIKeyXVXLJYFYWCRKGT-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.94
Rot. Bonds6

About N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 645760) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID645760
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1
InChIInChI=1S/C22H21N3O4/c1-16-8-9-18(29-16)13-24(12-17-5-4-10-23-11-17)21(26)14-25-19-6-2-3-7-20(19)28-15-22(25)27/h2-11H,12-15H2,1H3
InChIKeyXVXLJYFYWCRKGT-UHFFFAOYSA-N
XLogP2.94
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 645760) is N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(CN(Cc2cccnc2)C(=O)CN2C(=O)COc3ccccc32)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XVXLJYFYWCRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-16-8-9-18(29-16)13-24(12-17-5-4-10-23-11-17)21(26)14-25-19-6-2-3-7-20(19)28-15-22(25)27/h2-11H,12-15H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).