4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide

C23H25N3O4 — CID 56564288

IUPAC4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H25N3O4/c27-21(11-12-23(29)26-14-15-30-20-5-2-1-4-19(20)26)24-16-17-7-9-18(10-8-17)25-13-3-6-22(25)28/h1-2,4-5,7-10H,3,6,11-16H2,(H,24,27)
InChIKeyKQXGALSOQOVOCH-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.64
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide (PubChem CID 56564288) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
PubChem CID56564288
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C23H25N3O4/c27-21(11-12-23(29)26-14-15-30-20-5-2-1-4-19(20)26)24-16-17-7-9-18(10-8-17)25-13-3-6-22(25)28/h1-2,4-5,7-10H,3,6,11-16H2,(H,24,27)
InChIKeyKQXGALSOQOVOCH-UHFFFAOYSA-N
XLogP2.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-methylsulfonylphenyl)methyl]-4-oxobutanamide
CID 56567258
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 6625516
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]butanamide
CID 56567608
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56562872
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56559579
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
3-(2-oxo-1-pyridinyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 86979553
2-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589720
3-methylsulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 134034707
3-(azocan-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 91797431

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide (CID 56564288) is 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide is O=C(CCC(=O)N1CCOc2ccccc21)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide?
The InChIKey is KQXGALSOQOVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-21(11-12-23(29)26-14-15-30-20-5-2-1-4-19(20)26)24-16-17-7-9-18(10-8-17)25-13-3-6-22(25)28/h1-2,4-5,7-10H,3,6,11-16H2,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide?
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide has a molecular weight of 407.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 56564288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).