(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione

C22H16N2O5 — CID 51660255

IUPAC(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)NC(=O)/C(=C/c2coc3ccccc3c2=O)C1=O
InChIInChI=1S/C22H16N2O5/c1-13(14-7-3-2-4-8-14)24-21(27)17(20(26)23-22(24)28)11-15-12-29-18-10-6-5-9-16(18)19(15)25/h2-13H,1H3,(H,23,26,28)/b17-11-/t13-/m0/s1
InChIKeyHFCIWXHMGUJBFK-MFVBVHDHSA-N
MW388.38 g/mol
LogP3.02
Rot. Bonds3

About (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione

(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 51660255) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione
PubChem CID51660255
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione
SMILESC[C@@H](c1ccccc1)N1C(=O)NC(=O)/C(=C/c2coc3ccccc3c2=O)C1=O
InChIInChI=1S/C22H16N2O5/c1-13(14-7-3-2-4-8-14)24-21(27)17(20(26)23-22(24)28)11-15-12-29-18-10-6-5-9-16(18)19(15)25/h2-13H,1H3,(H,23,26,28)/b17-11-/t13-/m0/s1
InChIKeyHFCIWXHMGUJBFK-MFVBVHDHSA-N
XLogP3.02
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione (CID 51660255) is (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione is C[C@@H](c1ccccc1)N1C(=O)NC(=O)/C(=C/c2coc3ccccc3c2=O)C1=O.
What is the InChIKey of (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HFCIWXHMGUJBFK-MFVBVHDHSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13(14-7-3-2-4-8-14)24-21(27)17(20(26)23-22(24)28)11-15-12-29-18-10-6-5-9-16(18)19(15)25/h2-13H,1H3,(H,23,26,28)/b17-11-/t13-/m0/s1.
What are the key properties of (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 388.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 51660255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).