2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C23H23N3O4 — CID 8945086

IUPAC2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C([C@@H]1CN(C(=O)Cc2noc3ccccc23)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C23H23N3O4/c27-22(14-17-16-8-2-4-10-19(16)30-24-17)26-15-21(23(28)25-12-6-1-7-13-25)29-20-11-5-3-9-18(20)26/h2-5,8-11,21H,1,6-7,12-15H2/t21-/m0/s1
InChIKeyBVCQWDMBYVOWHT-NRFANRHFSA-N
MW405.45 g/mol
LogP3.18
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 8945086) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID8945086
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C([C@@H]1CN(C(=O)Cc2noc3ccccc23)c2ccccc2O1)N1CCCCC1
InChIInChI=1S/C23H23N3O4/c27-22(14-17-16-8-2-4-10-19(16)30-24-17)26-15-21(23(28)25-12-6-1-7-13-25)29-20-11-5-3-9-18(20)26/h2-5,8-11,21H,1,6-7,12-15H2/t21-/m0/s1
InChIKeyBVCQWDMBYVOWHT-NRFANRHFSA-N
XLogP3.18
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 9437607
3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
CID 40789776
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40792079
4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide
CID 41217382
cyclohexyl-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 8944781
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(6-methoxy-1-benzofuran-3-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40794760
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41250822
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 18153003
3-(benzimidazol-1-yl)-1-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 25352199

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 8945086) is 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C([C@@H]1CN(C(=O)Cc2noc3ccccc23)c2ccccc2O1)N1CCCCC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is BVCQWDMBYVOWHT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-22(14-17-16-8-2-4-10-19(16)30-24-17)26-15-21(23(28)25-12-6-1-7-13-25)29-20-11-5-3-9-18(20)26/h2-5,8-11,21H,1,6-7,12-15H2/t21-/m0/s1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 405.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 8945086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).