11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one

C23H22BrNO3 — CID 15995788

IUPAC11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc(Br)cc1)OCCO3
InChIInChI=1S/C23H22BrNO3/c1-23(2)11-17-22(18(26)12-23)21(13-3-5-14(24)6-4-13)15-9-19-20(10-16(15)25-17)28-8-7-27-19/h3-6,9-10,21,25H,7-8,11-12H2,1-2H3
InChIKeyYHSOMHJNKIFCNX-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.42
Rot. Bonds1

About 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one

11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (PubChem CID 15995788) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
PubChem CID15995788
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc(Br)cc1)OCCO3
InChIInChI=1S/C23H22BrNO3/c1-23(2)11-17-22(18(26)12-23)21(13-3-5-14(24)6-4-13)15-9-19-20(10-16(15)25-17)28-8-7-27-19/h3-6,9-10,21,25H,7-8,11-12H2,1-2H3
InChIKeyYHSOMHJNKIFCNX-UHFFFAOYSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one with MolForge

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Related Compounds

(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 2972061
8,8-dimethyl-11-(4-propoxyphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 17060617
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(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
(10R)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(9S)-9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 7080937
(10S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879559
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
(10R)-10-(3-ethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228338
(10S)-7,7-dimethyl-10-(2,3,4-trimethoxyphenyl)-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 42549341
9-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 2952417

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The IUPAC name of 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (CID 15995788) is 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.
What is the SMILES notation for 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The canonical SMILES for 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc(Br)cc1)OCCO3.
What is the InChIKey of 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The InChIKey is YHSOMHJNKIFCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3/c1-23(2)11-17-22(18(26)12-23)21(13-3-5-14(24)6-4-13)15-9-19-20(10-16(15)25-17)28-8-7-27-19/h3-6,9-10,21,25H,7-8,11-12H2,1-2H3.
What are the key properties of 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one has a molecular weight of 440.34 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is sourced from PubChem (CID 15995788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).