4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

C26H31N3O5 — CID 42846833

IUPAC4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3)cc21)NCCN1CCCC1
InChIInChI=1S/C26H31N3O5/c30-23(18-33-21-7-2-1-3-8-21)20-10-11-24-22(17-20)29(26(32)19-34-24)15-6-9-25(31)27-12-16-28-13-4-5-14-28/h1-3,7-8,10-11,17H,4-6,9,12-16,18-19H2,(H,27,31)
InChIKeyUJTXXVWSSNZZOK-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.67
Rot. Bonds11

About 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide

4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 42846833) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
PubChem CID42846833
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILESO=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3)cc21)NCCN1CCCC1
InChIInChI=1S/C26H31N3O5/c30-23(18-33-21-7-2-1-3-8-21)20-10-11-24-22(17-20)29(26(32)19-34-24)15-6-9-25(31)27-12-16-28-13-4-5-14-28/h1-3,7-8,10-11,17H,4-6,9,12-16,18-19H2,(H,27,31)
InChIKeyUJTXXVWSSNZZOK-UHFFFAOYSA-N
XLogP2.67
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide with MolForge

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Related Compounds

N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 46035278
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
2-[6-[2-(2-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46035011
4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846857
4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846807
4-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846769
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 46035540
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180
4-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 42846882

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 42846833) is 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is O=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccccc3)cc21)NCCN1CCCC1.
What is the InChIKey of 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is UJTXXVWSSNZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-23(18-33-21-7-2-1-3-8-21)20-10-11-24-22(17-20)29(26(32)19-34-24)15-6-9-25(31)27-12-16-28-13-4-5-14-28/h1-3,7-8,10-11,17H,4-6,9,12-16,18-19H2,(H,27,31).
What are the key properties of 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide?
4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 465.55 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 42846833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).