(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C15H18BrNO — CID 15355317

IUPAC(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C15H18BrNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyJZDYGITXYXTQJX-UKRRQHHQSA-N
MW308.22 g/mol
LogP3.27
Rot. Bonds

About (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 15355317) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID15355317
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12
InChIInChI=1S/C15H18BrNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13-,15-/m1/s1
InChIKeyJZDYGITXYXTQJX-UKRRQHHQSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 15355317) is (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Br)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is JZDYGITXYXTQJX-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H18BrNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 308.22 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-bromo-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 15355317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).