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

C28H24ClNO5 — CID 27881372

IUPAC(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC
InChIInChI=1S/C28H24ClNO5/c1-32-23-8-5-16(11-24(23)33-2)17-9-21-28(22(31)10-17)27(15-3-6-18(29)7-4-15)19-12-25-26(35-14-34-25)13-20(19)30-21/h3-8,11-13,17,27,30H,9-10,14H2,1-2H3/t17-,27-/m0/s1
InChIKeyQXUHITFRZLABJI-SOKVYYICSA-N
MW489.96 g/mol
LogP6.04
Rot. Bonds4

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

(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27881372) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27881372
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
IUPAC Name(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC
InChIInChI=1S/C28H24ClNO5/c1-32-23-8-5-16(11-24(23)33-2)17-9-21-28(22(31)10-17)27(15-3-6-18(29)7-4-15)19-12-25-26(35-14-34-25)13-20(19)30-21/h3-8,11-13,17,27,30H,9-10,14H2,1-2H3/t17-,27-/m0/s1
InChIKeyQXUHITFRZLABJI-SOKVYYICSA-N
XLogP6.04
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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
(10S)-10-(4-chlorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879030
4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
(4R,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911276
(4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911275
7-(3,4-dimethoxyphenyl)-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950117
(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879134
(6S,9S)-6-(6-chloro-1,3-benzodioxol-5-yl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485336
methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863642
9-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 2952417
(10S)-10-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879540

Frequently Asked Questions

What is the IUPAC name of (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (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) is (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC.
What is the InChIKey of (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is QXUHITFRZLABJI-SOKVYYICSA-N. The full InChI is InChI=1S/C28H24ClNO5/c1-32-23-8-5-16(11-24(23)33-2)17-9-21-28(22(31)10-17)27(15-3-6-18(29)7-4-15)19-12-25-26(35-14-34-25)13-20(19)30-21/h3-8,11-13,17,27,30H,9-10,14H2,1-2H3/t17-,27-/m0/s1.
What are the key properties of (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 489.96 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-10-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27881372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).