(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H21N3O4 — CID 8947068

IUPAC(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)c2ccccc2O1
InChIInChI=1S/C21H21N3O4/c1-22-20(26)18-13-24(16-8-2-3-9-17(16)28-18)21(27)14-6-4-7-15(12-14)23-11-5-10-19(23)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyGUKUUNQLPRNSTC-SFHVURJKSA-N
MW379.42 g/mol
LogP1.97
Rot. Bonds3

About (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8947068) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8947068
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)c2ccccc2O1
InChIInChI=1S/C21H21N3O4/c1-22-20(26)18-13-24(16-8-2-3-9-17(16)28-18)21(27)14-6-4-7-15(12-14)23-11-5-10-19(23)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,22,26)/t18-/m0/s1
InChIKeyGUKUUNQLPRNSTC-SFHVURJKSA-N
XLogP1.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947183
1-[3-(2,3-dihydroindole-1-carbonyl)phenyl]pyrrolidin-2-one
CID 27825940
(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946909
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40988010
(2S)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973366
(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973365
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
1-[3-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]pyrrolidin-2-one
CID 27829776
(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
piperidin-1-yl-[(2R)-4-(3-pyrrol-1-ylbenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 25353337
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465425

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8947068) is (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCC3=O)c2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GUKUUNQLPRNSTC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22-20(26)18-13-24(16-8-2-3-9-17(16)28-18)21(27)14-6-4-7-15(12-14)23-11-5-10-19(23)25/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8947068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).