12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C25H21BrFNO — CID 4310394

IUPAC12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc(F)c(Br)c1
InChIInChI=1S/C25H21BrFNO/c1-25(2)12-20-24(21(29)13-25)22(15-7-9-18(27)17(26)11-15)23-16-6-4-3-5-14(16)8-10-19(23)28-20/h3-11,22,28H,12-13H2,1-2H3
InChIKeyXYAQDFFYTURSJZ-UHFFFAOYSA-N
MW450.35 g/mol
LogP6.94
Rot. Bonds1

About 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 4310394) has the molecular formula C25H21BrFNO and a molecular weight of 450.35 g/mol. Its IUPAC name is 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID4310394
Molecular FormulaC25H21BrFNO
Molecular Weight450.35 g/mol
Exact Mass449.08
IUPAC Name12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc(F)c(Br)c1
InChIInChI=1S/C25H21BrFNO/c1-25(2)12-20-24(21(29)13-25)22(15-7-9-18(27)17(26)11-15)23-16-6-4-3-5-14(16)8-10-19(23)28-20/h3-11,22,28H,12-13H2,1-2H3
InChIKeyXYAQDFFYTURSJZ-UHFFFAOYSA-N
XLogP6.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 4310394) is 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc(F)c(Br)c1.
What is the InChIKey of 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is XYAQDFFYTURSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFNO/c1-25(2)12-20-24(21(29)13-25)22(15-7-9-18(27)17(26)11-15)23-16-6-4-3-5-14(16)8-10-19(23)28-20/h3-11,22,28H,12-13H2,1-2H3.
What are the key properties of 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 450.35 g/mol, XLogP of 6.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-bromo-4-fluorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 4310394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).