(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one

C14H16BrNO — CID 15337645

IUPAC(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@@H]2c3ccc(Br)cc3CC[C@H]21
InChIInChI=1S/C14H16BrNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
InChIKeyIOIQUYFYVVEHRE-CHWSQXEVSA-N
MW294.19 g/mol
LogP3.10
Rot. Bonds

About (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one

(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one (PubChem CID 15337645) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
PubChem CID15337645
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@@H]2c3ccc(Br)cc3CC[C@H]21
InChIInChI=1S/C14H16BrNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
InChIKeyIOIQUYFYVVEHRE-CHWSQXEVSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one (CID 15337645) is (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one is CN1C(=O)CC[C@@H]2c3ccc(Br)cc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is IOIQUYFYVVEHRE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1.
What are the key properties of (4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-8-bromo-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 294.19 g/mol, XLogP of 3.10, 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-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 15337645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).