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

C23H23NO3 — CID 7363321

IUPAC(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccccc1)OCCO3
InChIInChI=1S/C23H23NO3/c1-23(2)12-17-22(18(25)13-23)21(14-6-4-3-5-7-14)15-10-19-20(11-16(15)24-17)27-9-8-26-19/h3-7,10-11,21,24H,8-9,12-13H2,1-2H3/t21-/m0/s1
InChIKeyLDOLPGNWJAWNLV-NRFANRHFSA-N
MW361.44 g/mol
LogP4.66
Rot. Bonds1

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

(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (PubChem CID 7363321) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.

Molecular Properties

Compound Name(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
PubChem CID7363321
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccccc1)OCCO3
InChIInChI=1S/C23H23NO3/c1-23(2)12-17-22(18(25)13-23)21(14-6-4-3-5-7-14)15-10-19-20(11-16(15)24-17)27-9-8-26-19/h3-7,10-11,21,24H,8-9,12-13H2,1-2H3/t21-/m0/s1
InChIKeyLDOLPGNWJAWNLV-NRFANRHFSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

11-(4-bromophenyl)-8,8-dimethyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 15995788
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-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 7228335
(10R)-10-(3,4-dichlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879482
(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-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
2-[2-[(10S)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydro-[1,3]dioxolo[4,5-b]acridin-10-yl]phenoxy]acetic acid
CID 27879609
(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)-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-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(8R)-8-phenyl-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 1482126

Frequently Asked Questions

What is the IUPAC name of (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The IUPAC name of (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one (CID 7363321) is (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one.
What is the SMILES notation for (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The canonical SMILES for (11S)-8,8-dimethyl-11-phenyl-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(cc1[C@@H]2c1ccccc1)OCCO3.
What is the InChIKey of (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
The InChIKey is LDOLPGNWJAWNLV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23NO3/c1-23(2)12-17-22(18(25)13-23)21(14-6-4-3-5-7-14)15-10-19-20(11-16(15)24-17)27-9-8-26-19/h3-7,10-11,21,24H,8-9,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one?
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one has a molecular weight of 361.44 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one is sourced from PubChem (CID 7363321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).