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

C16H16N4O3 — CID 154751685

IUPAC6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCCC3c3ncc[nH]3)cc2N1
InChIInChI=1S/C16H16N4O3/c21-14-9-23-13-4-3-10(8-11(13)19-14)16(22)20-7-1-2-12(20)15-17-5-6-18-15/h3-6,8,12H,1-2,7,9H2,(H,17,18)(H,19,21)
InChIKeyPYFQNSALDQCTIY-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.72
Rot. Bonds2

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

6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 154751685) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID154751685
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCCC3c3ncc[nH]3)cc2N1
InChIInChI=1S/C16H16N4O3/c21-14-9-23-13-4-3-10(8-11(13)19-14)16(22)20-7-1-2-12(20)15-17-5-6-18-15/h3-6,8,12H,1-2,7,9H2,(H,17,18)(H,19,21)
InChIKeyPYFQNSALDQCTIY-UHFFFAOYSA-N
XLogP1.72
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 124852211
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95287572
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95330074
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
7-[(2R)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94648348
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
3,4-dihydro-1H-isochromen-5-yl-[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 136564787
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 31797291

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 154751685) is 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCCC3c3ncc[nH]3)cc2N1.
What is the InChIKey of 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PYFQNSALDQCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-14-9-23-13-4-3-10(8-11(13)19-14)16(22)20-7-1-2-12(20)15-17-5-6-18-15/h3-6,8,12H,1-2,7,9H2,(H,17,18)(H,19,21).
What are the key properties of 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 312.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).