(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one

C21H19NO4 — CID 27879134

IUPAC(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C21H19NO4/c1-24-13-7-5-12(6-8-13)20-14-9-18-19(26-11-25-18)10-16(14)22-15-3-2-4-17(23)21(15)20/h5-10,20,22H,2-4,11H2,1H3/t20-/m0/s1
InChIKeyBHLCKLHOIZYLPL-FQEVSTJZSA-N
MW349.39 g/mol
LogP3.99
Rot. Bonds2

About (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one

(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27879134) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27879134
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C21H19NO4/c1-24-13-7-5-12(6-8-13)20-14-9-18-19(26-11-25-18)10-16(14)22-15-3-2-4-17(23)21(15)20/h5-10,20,22H,2-4,11H2,1H3/t20-/m0/s1
InChIKeyBHLCKLHOIZYLPL-FQEVSTJZSA-N
XLogP3.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one with MolForge

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Related Compounds

(10S)-10-(4-chlorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879030
(9S)-6,7-dimethoxy-9-(4-methoxyphenyl)-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879292
(10R)-10-[4-(diethylamino)phenyl]-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27878729
(10R)-10-(2,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879512
(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879013
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(8S)-8-(3-methoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 92846178
(9R)-9-[4-(diethylamino)phenyl]-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879337
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881359
(4-methoxyphenyl)methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073306
(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881372
(7R,10S)-10-(4-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27881399

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (CID 27879134) is (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is BHLCKLHOIZYLPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO4/c1-24-13-7-5-12(6-8-13)20-14-9-18-19(26-11-25-18)10-16(14)22-15-3-2-4-17(23)21(15)20/h5-10,20,22H,2-4,11H2,1H3/t20-/m0/s1.
What are the key properties of (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 349.39 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27879134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).