(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide

C20H16N2O4 — CID 98450616

IUPAC(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C20H16N2O4/c1-22-19(24)16(11-21)18(23)13-7-8-15-14(9-13)10-17(26-20(15)25)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyVHRHGXZNTJOSPW-IRXDYDNUSA-N
MW348.36 g/mol
LogP2.21
Rot. Bonds4

About (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide

(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide (PubChem CID 98450616) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
PubChem CID98450616
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide
SMILESCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C20H16N2O4/c1-22-19(24)16(11-21)18(23)13-7-8-15-14(9-13)10-17(26-20(15)25)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,22,24)/t16-,17-/m0/s1
InChIKeyVHRHGXZNTJOSPW-IRXDYDNUSA-N
XLogP2.21
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide?
The IUPAC name of (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide (CID 98450616) is (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide.
What is the SMILES notation for (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide?
The canonical SMILES for (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide is CNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide?
The InChIKey is VHRHGXZNTJOSPW-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-22-19(24)16(11-21)18(23)13-7-8-15-14(9-13)10-17(26-20(15)25)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,22,24)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide?
(2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide has a molecular weight of 348.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-methyl-3-oxo-3-[(3S)-1-oxo-3-phenyl-3,4-dihydroisochromen-6-yl]propanamide is sourced from PubChem (CID 98450616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).