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

C14H16BrNO — CID 11119935

IUPAC(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(Br)ccc12
InChIInChI=1S/C14H16BrNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyICVUPOFHLDQAAF-TZMCWYRMSA-N
MW294.19 g/mol
LogP2.93
Rot. Bonds

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

(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (PubChem CID 11119935) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
PubChem CID11119935
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(Br)ccc12
InChIInChI=1S/C14H16BrNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyICVUPOFHLDQAAF-TZMCWYRMSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 10911920
(4aR,10bR)-10b-methyl-3-oxo-8-[4-(sulfinoamino)phenyl]-1,2,4,4a,5,6-hexahydrobenzo[f]quinoline
CID 22865073
(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54090077
(10bR)-4,10b-dimethyl-8-(2-methylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one;(10bR)-10b-methyl-8-(2-methylphenyl)-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54560375
(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54549950
(3R)-6-bromospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2',5'-dione
CID 124572209
(4aR,10bR)-8-bromo-10b-methyl-4-[(1R)-1-phenylethyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
CID 10992989
7-bromo-3,3,4,4-tetramethyl-1,2-dihydronaphthalene
CID 175335793
(3R)-6-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 118958026
6-bromospiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 10869704
(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one
CID 22859132
6-bromospiro[1,2-dihydroindene-3,1'-cyclopropane];ethane
CID 145339117

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (CID 11119935) is (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is C[C@]12CCC(=O)N[C@@H]1CCc1cc(Br)ccc12.
What is the InChIKey of (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is ICVUPOFHLDQAAF-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14-/m1/s1.
What are the key properties of (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 294.19 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 11119935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).