1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C20H18IN3O3 — CID 4209597

IUPAC1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C20H18IN3O3/c1-12-3-8-16-13(9-12)10-20(11-23(16)2)17(25)22-19(27)24(18(20)26)15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,22,25,27)
InChIKeyXZPDIYVXBFJDPF-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.86
Rot. Bonds1

About 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4209597) has the molecular formula C20H18IN3O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4209597
Molecular FormulaC20H18IN3O3
Molecular Weight475.29 g/mol
Exact Mass475.04
IUPAC Name1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C20H18IN3O3/c1-12-3-8-16-13(9-12)10-20(11-23(16)2)17(25)22-19(27)24(18(20)26)15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,22,25,27)
InChIKeyXZPDIYVXBFJDPF-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4209597) is 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is XZPDIYVXBFJDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O3/c1-12-3-8-16-13(9-12)10-20(11-23(16)2)17(25)22-19(27)24(18(20)26)15-6-4-14(21)5-7-15/h3-9H,10-11H2,1-2H3,(H,22,25,27).
What are the key properties of 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 475.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4209597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).