(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide

C17H13N3O4 — CID 98506860

IUPAC(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13N3O4/c18-9-11(17(22)20-15-7-3-4-8-19-15)16(21)14-10-23-12-5-1-2-6-13(12)24-14/h1-8,11,14H,10H2,(H,19,20,22)/t11-,14+/m0/s1
InChIKeyOZKWXEUSFLRWDM-SMDDNHRTSA-N
MW323.31 g/mol
LogP1.57
Rot. Bonds4

About (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide

(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide (PubChem CID 98506860) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
PubChem CID98506860
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
SMILESN#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H13N3O4/c18-9-11(17(22)20-15-7-3-4-8-19-15)16(21)14-10-23-12-5-1-2-6-13(12)24-14/h1-8,11,14H,10H2,(H,19,20,22)/t11-,14+/m0/s1
InChIKeyOZKWXEUSFLRWDM-SMDDNHRTSA-N
XLogP1.57
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71695129
(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29131744
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
pyridin-2-yl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2913239
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
CID 98462417
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506760
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(2S)-2-cyano-3-oxo-3-(1-phenylpyrazol-3-yl)-N-pyridin-2-ylpropanamide
CID 98470454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide (CID 98506860) is (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide is N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
The InChIKey is OZKWXEUSFLRWDM-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-9-11(17(22)20-15-7-3-4-8-19-15)16(21)14-10-23-12-5-1-2-6-13(12)24-14/h1-8,11,14H,10H2,(H,19,20,22)/t11-,14+/m0/s1.
What are the key properties of (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide?
(2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide has a molecular weight of 323.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxo-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 98506860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).