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

C20H18N4O3 — CID 94485229

IUPAC6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc2N1
InChIInChI=1S/C20H18N4O3/c25-18-11-27-17-8-7-12(10-15(17)21-18)20(26)24-9-3-6-16(24)19-22-13-4-1-2-5-14(13)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,21,25)(H,22,23)/t16-/m1/s1
InChIKeyLVCDYARDWJEJCM-MRXNPFEDSA-N
MW362.39 g/mol
LogP2.87
Rot. Bonds2

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

6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 94485229) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID94485229
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc2N1
InChIInChI=1S/C20H18N4O3/c25-18-11-27-17-8-7-12(10-15(17)21-18)20(26)24-9-3-6-16(24)19-22-13-4-1-2-5-14(13)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,21,25)(H,22,23)/t16-/m1/s1
InChIKeyLVCDYARDWJEJCM-MRXNPFEDSA-N
XLogP2.87
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 124852211
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 154751685
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 97149553
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95287572

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 94485229) is 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc2N1.
What is the InChIKey of 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LVCDYARDWJEJCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-18-11-27-17-8-7-12(10-15(17)21-18)20(26)24-9-3-6-16(24)19-22-13-4-1-2-5-14(13)23-19/h1-2,4-5,7-8,10,16H,3,6,9,11H2,(H,21,25)(H,22,23)/t16-/m1/s1.
What are the key properties of 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 362.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 94485229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).