4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one

C22H24N2O4 — CID 46678516

IUPAC4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCCN2C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C22H24N2O4/c1-15-22(26)24(19-6-3-4-8-20(19)28-15)14-21(25)23-13-5-7-18(23)16-9-11-17(27-2)12-10-16/h3-4,6,8-12,15,18H,5,7,13-14H2,1-2H3
InChIKeyZJPCBMYKLHCLHL-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.17
Rot. Bonds4

About 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one

4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 46678516) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID46678516
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2CCCN2C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C22H24N2O4/c1-15-22(26)24(19-6-3-4-8-20(19)28-15)14-21(25)23-13-5-7-18(23)16-9-11-17(27-2)12-10-16/h3-4,6,8-12,15,18H,5,7,13-14H2,1-2H3
InChIKeyZJPCBMYKLHCLHL-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9207075
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
(2S)-4-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 94487246
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 36671807
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one (CID 46678516) is 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is COc1ccc(C2CCCN2C(=O)CN2C(=O)C(C)Oc3ccccc32)cc1.
What is the InChIKey of 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZJPCBMYKLHCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-22(26)24(19-6-3-4-8-20(19)28-15)14-21(25)23-13-5-7-18(23)16-9-11-17(27-2)12-10-16/h3-4,6,8-12,15,18H,5,7,13-14H2,1-2H3.
What are the key properties of 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one?
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 380.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 46678516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).