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

C28H24FNO5 — CID 27881359

IUPAC(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-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(F)cc2)OCO4)cc1OC
InChIInChI=1S/C28H24FNO5/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-/m1/s1
InChIKeyWPUNDINSMVEYBN-XGCWNURASA-N
MW473.50 g/mol
LogP5.53
Rot. Bonds4

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

(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one (PubChem CID 27881359) has the molecular formula C28H24FNO5 and a molecular weight of 473.50 g/mol. Its IUPAC name is (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.

Molecular Properties

Compound Name(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
PubChem CID27881359
Molecular FormulaC28H24FNO5
Molecular Weight473.50 g/mol
Exact Mass473.16
IUPAC Name(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-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(F)cc2)OCO4)cc1OC
InChIInChI=1S/C28H24FNO5/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-/m1/s1
InChIKeyWPUNDINSMVEYBN-XGCWNURASA-N
XLogP5.53
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911347
4-(1,3-benzodioxol-5-yl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 6485621
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(5R,8S)-8-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881109
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
4-(6-bromo-1,3-benzodioxol-5-yl)-7-(3-methoxy-4-propan-2-yloxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062852
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989981
(4S,7S)-4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645428
4-(2,4-difluorophenyl)-7-(3,4-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17122375

Frequently Asked Questions

What is the IUPAC name of (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The IUPAC name of (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) is (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one.
What is the SMILES notation for (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The canonical SMILES for (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-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(F)cc2)OCO4)cc1OC.
What is the InChIKey of (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
The InChIKey is WPUNDINSMVEYBN-XGCWNURASA-N. The full InChI is InChI=1S/C28H24FNO5/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-/m1/s1.
What are the key properties of (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one?
(7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one has a molecular weight of 473.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R)-7-(3,4-dimethoxyphenyl)-10-(4-fluorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one is sourced from PubChem (CID 27881359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).