(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione

C23H17NO4 — CID 6550069

IUPAC(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)[C@@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C23H17NO4/c25-16-7-3-6-15-20(16)19(12-8-9-17-18(10-12)28-11-27-17)21-22(24-15)13-4-1-2-5-14(13)23(21)26/h1-2,4-5,8-10,19,21H,3,6-7,11H2/t19-,21+/m1/s1
InChIKeyUTFDOICSYNMKMM-CTNGQTDRSA-N
MW371.39 g/mol
LogP3.82
Rot. Bonds1

About (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione

(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione (PubChem CID 6550069) has the molecular formula C23H17NO4 and a molecular weight of 371.39 g/mol. Its IUPAC name is (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione.

Molecular Properties

Compound Name(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
PubChem CID6550069
Molecular FormulaC23H17NO4
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
SMILESO=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)[C@@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C23H17NO4/c25-16-7-3-6-15-20(16)19(12-8-9-17-18(10-12)28-11-27-17)21-22(24-15)13-4-1-2-5-14(13)23(21)26/h1-2,4-5,8-10,19,21H,3,6-7,11H2/t19-,21+/m1/s1
InChIKeyUTFDOICSYNMKMM-CTNGQTDRSA-N
XLogP3.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_B(1)', 'substructure': 'N/A'}

Analyze (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione with MolForge

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Launch Full Analysis

Related Compounds

10-thiophen-2-yl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2869854
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
(4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7494591
(10S,10aS)-10-(4-fluorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 28698705
(10S,10aR)-10-(4-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1004929
(10S,10aR)-7,7-dimethyl-10-(4-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1118731
11-(4-methylphenyl)-7,8,10a,11-tetrahydro-6H-indeno[1,2-b]quinoline-9,10-dione
CID 23875612
(4R)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 1399325
(5R)-5-(1,3-benzodioxol-5-yl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1039853
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340

Frequently Asked Questions

What is the IUPAC name of (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione?
The IUPAC name of (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione (CID 6550069) is (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione.
What is the SMILES notation for (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione?
The canonical SMILES for (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione is O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)[C@@H]1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione?
The InChIKey is UTFDOICSYNMKMM-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H17NO4/c25-16-7-3-6-15-20(16)19(12-8-9-17-18(10-12)28-11-27-17)21-22(24-15)13-4-1-2-5-14(13)23(21)26/h1-2,4-5,8-10,19,21H,3,6-7,11H2/t19-,21+/m1/s1.
What are the key properties of (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione?
(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione has a molecular weight of 371.39 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione is sourced from PubChem (CID 6550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).