(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H23N3O6 — CID 37009583

IUPAC(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1
InChIInChI=1S/C23H23N3O6/c1-24-22(28)20-13-26(16-4-2-3-5-17(16)32-20)23(29)14-10-21(27)25(12-14)15-6-7-18-19(11-15)31-9-8-30-18/h2-7,11,14,20H,8-10,12-13H2,1H3,(H,24,28)/t14-,20-/m0/s1
InChIKeyZAPVUNRFJNCLRJ-XOBRGWDASA-N
MW437.45 g/mol
LogP1.35
Rot. Bonds3

About (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 37009583) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID37009583
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1
InChIInChI=1S/C23H23N3O6/c1-24-22(28)20-13-26(16-4-2-3-5-17(16)32-20)23(29)14-10-21(27)25(12-14)15-6-7-18-19(11-15)31-9-8-30-18/h2-7,11,14,20H,8-10,12-13H2,1H3,(H,24,28)/t14-,20-/m0/s1
InChIKeyZAPVUNRFJNCLRJ-XOBRGWDASA-N
XLogP1.35
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(4R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9151609
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyl-5-oxo-N'-phenylpyrrolidine-3-carbohydrazide
CID 18121113
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8005863
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 2526301
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(7-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 112835693
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 18077893
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 37009583) is (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZAPVUNRFJNCLRJ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H23N3O6/c1-24-22(28)20-13-26(16-4-2-3-5-17(16)32-20)23(29)14-10-21(27)25(12-14)15-6-7-18-19(11-15)31-9-8-30-18/h2-7,11,14,20H,8-10,12-13H2,1H3,(H,24,28)/t14-,20-/m0/s1.
What are the key properties of (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 37009583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).