6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C18H23N3O3 — CID 95287572

IUPAC6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H23N3O3/c1-20-8-2-4-14(20)15-5-3-9-21(15)18(23)12-6-7-16-13(10-12)19-17(22)11-24-16/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQMOFHIXMYYTSTP-CABCVRRESA-N
MW329.40 g/mol
LogP1.72
Rot. Bonds2

About 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95287572) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID95287572
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H23N3O3/c1-20-8-2-4-14(20)15-5-3-9-21(15)18(23)12-6-7-16-13(10-12)19-17(22)11-24-16/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQMOFHIXMYYTSTP-CABCVRRESA-N
XLogP1.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 154751685
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95330074
1,3-dihydro-2-benzofuran-5-yl-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95342094
6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
N-cyclooctyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 51101453
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94480381
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53362046
1-methyl-4-[2-(1-methylpyrrolidin-2-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 167791427

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 95287572) is 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QMOFHIXMYYTSTP-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-8-2-4-14(20)15-5-3-9-21(15)18(23)12-6-7-16-13(10-12)19-17(22)11-24-16/h6-7,10,14-15H,2-5,8-9,11H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 329.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95287572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).