7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C21H14ClN3O3 — CID 16732314

IUPAC7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCC(C#Cc1ccccc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C21H14ClN3O3/c1-12(7-8-13-5-3-2-4-6-13)25-21(28)17-18(20(27)24-25)23-16-11-14(22)9-10-15(16)19(17)26/h2-6,9-12H,1H3,(H,23,26)(H,24,27)
InChIKeyPRFHKUZGQBCNAA-UHFFFAOYSA-N
MW391.81 g/mol
LogP2.80
Rot. Bonds1

About 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 16732314) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID16732314
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC Name7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCC(C#Cc1ccccc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
InChIInChI=1S/C21H14ClN3O3/c1-12(7-8-13-5-3-2-4-6-13)25-21(28)17-18(20(27)24-25)23-16-11-14(22)9-10-15(16)19(17)26/h2-6,9-12H,1H3,(H,23,26)(H,24,27)
InChIKeyPRFHKUZGQBCNAA-UHFFFAOYSA-N
XLogP2.80
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 16732314) is 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is CC(C#Cc1ccccc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O.
What is the InChIKey of 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is PRFHKUZGQBCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c1-12(7-8-13-5-3-2-4-6-13)25-21(28)17-18(20(27)24-25)23-16-11-14(22)9-10-15(16)19(17)26/h2-6,9-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 391.81 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-phenylbut-3-yn-2-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 16732314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).