(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one

C21H20BrNO3 — CID 27879353

IUPAC(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H20BrNO3/c1-25-18-10-14-16(11-19(18)26-2)23-15-7-4-8-17(24)21(15)20(14)12-5-3-6-13(22)9-12/h3,5-6,9-11,20,23H,4,7-8H2,1-2H3/t20-/m0/s1
InChIKeyICUIYHDOMMNLJP-FQEVSTJZSA-N
MW414.30 g/mol
LogP5.03
Rot. Bonds3

About (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one

(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one (PubChem CID 27879353) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one.

Molecular Properties

Compound Name(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
PubChem CID27879353
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H20BrNO3/c1-25-18-10-14-16(11-19(18)26-2)23-15-7-4-8-17(24)21(15)20(14)12-5-3-6-13(22)9-12/h3,5-6,9-11,20,23H,4,7-8H2,1-2H3/t20-/m0/s1
InChIKeyICUIYHDOMMNLJP-FQEVSTJZSA-N
XLogP5.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one with MolForge

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Related Compounds

(9S)-6,7-dimethoxy-9-(4-methoxyphenyl)-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879292
(9R)-6,7-dimethoxy-9-pyridin-3-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879417
(9S)-9-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879316
(9R)-9-[4-(diethylamino)phenyl]-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879337
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
(10R)-10-(2,4,5-trimethoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879512
9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11486225
(9R)-9-(3-fluorophenyl)-6,8-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881721
(9R)-6,7-dimethoxy-9-phenyl-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 102133784
9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2982390
(10S)-10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879134
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 (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one?
The IUPAC name of (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one (CID 27879353) is (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one.
What is the SMILES notation for (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one?
The canonical SMILES for (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one is COc1cc2c(cc1OC)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one?
The InChIKey is ICUIYHDOMMNLJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-25-18-10-14-16(11-19(18)26-2)23-15-7-4-8-17(24)21(15)20(14)12-5-3-6-13(22)9-12/h3,5-6,9-11,20,23H,4,7-8H2,1-2H3/t20-/m0/s1.
What are the key properties of (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one?
(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one has a molecular weight of 414.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one is sourced from PubChem (CID 27879353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).