1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione

C21H23N3O3 — CID 666463

IUPAC1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
SMILESCCC(C)N1C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIInChI=1S/C21H23N3O3/c1-4-13(2)24-19(26)21(18(25)22-20(24)27)11-16-15-8-6-5-7-14(15)9-10-17(16)23(3)12-21/h5-10,13H,4,11-12H2,1-3H3,(H,22,25,27)
InChIKeySNEXVRBPNBWPCO-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.70
Rot. Bonds2

About 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione

1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione (PubChem CID 666463) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
PubChem CID666463
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
SMILESCCC(C)N1C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIInChI=1S/C21H23N3O3/c1-4-13(2)24-19(26)21(18(25)22-20(24)27)11-16-15-8-6-5-7-14(15)9-10-17(16)23(3)12-21/h5-10,13H,4,11-12H2,1-3H3,(H,22,25,27)
InChIKeySNEXVRBPNBWPCO-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione?
The IUPAC name of 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione (CID 666463) is 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione.
What is the SMILES notation for 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione?
The canonical SMILES for 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione is CCC(C)N1C(=O)NC(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O.
What is the InChIKey of 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione?
The InChIKey is SNEXVRBPNBWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-13(2)24-19(26)21(18(25)22-20(24)27)11-16-15-8-6-5-7-14(15)9-10-17(16)23(3)12-21/h5-10,13H,4,11-12H2,1-3H3,(H,22,25,27).
What are the key properties of 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione?
1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione has a molecular weight of 365.43 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione is sourced from PubChem (CID 666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).