6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C19H21N3O4 — CID 95551952

IUPAC6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H21N3O4/c1-11-19(12(2)26-21-11)15-4-3-7-22(15)18(24)9-13-5-6-16-14(8-13)20-17(23)10-25-16/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeySOLCFGIGJKABRL-HNNXBMFYSA-N
MW355.39 g/mol
LogP2.53
Rot. Bonds3

About 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95551952) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID95551952
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H21N3O4/c1-11-19(12(2)26-21-11)15-4-3-7-22(15)18(24)9-13-5-6-16-14(8-13)20-17(23)10-25-16/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeySOLCFGIGJKABRL-HNNXBMFYSA-N
XLogP2.53
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 72842372
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 91770568
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50808693
1-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 97130924
6-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 110801255
1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dihydroquinolin-2-one
CID 72899750
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
3-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 118771308
6-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 56744741

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 95551952) is 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is Cc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SOLCFGIGJKABRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11-19(12(2)26-21-11)15-4-3-7-22(15)18(24)9-13-5-6-16-14(8-13)20-17(23)10-25-16/h5-6,8,15H,3-4,7,9-10H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 355.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95551952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).