(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

C30H23Cl2NO2 — CID 7084292

IUPAC(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H23Cl2NO2/c1-35-21-10-6-17(7-11-21)20-15-26-30(27(34)16-20)28(19-8-12-23(31)24(32)14-19)29-22-5-3-2-4-18(22)9-13-25(29)33-26/h2-14,20,28,33H,15-16H2,1H3/t20-,28-/m1/s1
InChIKeyDWPOZSJVSMWDLS-PIIWDFAUSA-N
MW500.43 g/mol
LogP8.11
Rot. Bonds3

About (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (PubChem CID 7084292) has the molecular formula C30H23Cl2NO2 and a molecular weight of 500.43 g/mol. Its IUPAC name is (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.

Molecular Properties

Compound Name(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
PubChem CID7084292
Molecular FormulaC30H23Cl2NO2
Molecular Weight500.43 g/mol
Exact Mass499.11
IUPAC Name(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H23Cl2NO2/c1-35-21-10-6-17(7-11-21)20-15-26-30(27(34)16-20)28(19-8-12-23(31)24(32)14-19)29-22-5-3-2-4-18(22)9-13-25(29)33-26/h2-14,20,28,33H,15-16H2,1H3/t20-,28-/m1/s1
InChIKeyDWPOZSJVSMWDLS-PIIWDFAUSA-N
XLogP8.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 2879074
(4S,7R)-4-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645206
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
CID 26314725
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911308
6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131418
2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3978384
(4R,7S)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645200
4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060689
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214
4-(3,4-dichlorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135652805
methyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1050118

Frequently Asked Questions

What is the IUPAC name of (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The IUPAC name of (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (CID 7084292) is (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.
What is the SMILES notation for (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The canonical SMILES for (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The InChIKey is DWPOZSJVSMWDLS-PIIWDFAUSA-N. The full InChI is InChI=1S/C30H23Cl2NO2/c1-35-21-10-6-17(7-11-21)20-15-26-30(27(34)16-20)28(19-8-12-23(31)24(32)14-19)29-22-5-3-2-4-18(22)9-13-25(29)33-26/h2-14,20,28,33H,15-16H2,1H3/t20-,28-/m1/s1.
What are the key properties of (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one has a molecular weight of 500.43 g/mol, XLogP of 8.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is sourced from PubChem (CID 7084292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).