2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone

C20H23N3O3 — CID 25410523

IUPAC2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc[nH]1
InChIInChI=1S/C20H23N3O3/c24-17(15-7-6-10-21-15)13-23-14-19(20(25)22-11-4-1-5-12-22)26-18-9-3-2-8-16(18)23/h2-3,6-10,19,21H,1,4-5,11-14H2/t19-/m1/s1
InChIKeyVCPFHTLRRJCLMJ-LJQANCHMSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds4

About 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone

2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 25410523) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID25410523
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc[nH]1
InChIInChI=1S/C20H23N3O3/c24-17(15-7-6-10-21-15)13-23-14-19(20(25)22-11-4-1-5-12-22)26-18-9-3-2-8-16(18)23/h2-3,6-10,19,21H,1,4-5,11-14H2/t19-/m1/s1
InChIKeyVCPFHTLRRJCLMJ-LJQANCHMSA-N
XLogP2.48
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 39991485
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
4-[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 45355006
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-ethyl-N-(2-methylphenyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 43036486
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
N-(benzylcarbamoyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46615398
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
N-[1-(2-chlorophenyl)ethyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46647086

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone (CID 25410523) is 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone is O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)c1ccc[nH]1.
What is the InChIKey of 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is VCPFHTLRRJCLMJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-17(15-7-6-10-21-15)13-23-14-19(20(25)22-11-4-1-5-12-22)26-18-9-3-2-8-16(18)23/h2-3,6-10,19,21H,1,4-5,11-14H2/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone?
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 353.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 25410523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).