7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C20H16ClN3O3 — CID 20745739

IUPAC7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(C2CCCC3=C2C=CC3)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H16ClN3O3/c21-11-7-8-13-14(9-11)22-17-16(18(13)25)20(27)24(23-19(17)26)15-6-2-4-10-3-1-5-12(10)15/h1,5,7-9,15H,2-4,6H2,(H,22,25)(H,23,26)
InChIKeySCEYMFGFBJUSCB-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.17
Rot. Bonds1

About 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 20745739) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID20745739
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESO=c1[nH]n(C2CCCC3=C2C=CC3)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H16ClN3O3/c21-11-7-8-13-14(9-11)22-17-16(18(13)25)20(27)24(23-19(17)26)15-6-2-4-10-3-1-5-12(10)15/h1,5,7-9,15H,2-4,6H2,(H,22,25)(H,23,26)
InChIKeySCEYMFGFBJUSCB-UHFFFAOYSA-N
XLogP3.17
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 23215624
O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
CID 23215621
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 10295135
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
3-chloro-5,7-dihydroindolo[2,3-c]quinolin-6-one
CID 71560083
1,6-dichloro-4-nitro-10H-acridin-9-one
CID 154120208
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
CID 23697239
[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
CID 91516685

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 20745739) is 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is O=c1[nH]n(C2CCCC3=C2C=CC3)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is SCEYMFGFBJUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-11-7-8-13-14(9-11)22-17-16(18(13)25)20(27)24(23-19(17)26)15-6-2-4-10-3-1-5-12(10)15/h1,5,7-9,15H,2-4,6H2,(H,22,25)(H,23,26).
What are the key properties of 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 381.82 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 20745739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).