(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one

C18H23NO — CID 101093631

IUPAC(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
SMILESC[C@@H]1CC(=O)N(Cc2ccccc2)C2=CCCC[C@]21C
InChIInChI=1S/C18H23NO/c1-14-12-17(20)19(13-15-8-4-3-5-9-15)16-10-6-7-11-18(14,16)2/h3-5,8-10,14H,6-7,11-13H2,1-2H3/t14-,18+/m1/s1
InChIKeyCPZYTHHIFPWSGB-KDOFPFPSSA-N
MW269.39 g/mol
LogP4.13
Rot. Bonds2

About (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one

(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one (PubChem CID 101093631) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one.

Molecular Properties

Compound Name(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
PubChem CID101093631
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
SMILESC[C@@H]1CC(=O)N(Cc2ccccc2)C2=CCCC[C@]21C
InChIInChI=1S/C18H23NO/c1-14-12-17(20)19(13-15-8-4-3-5-9-15)16-10-6-7-11-18(14,16)2/h3-5,8-10,14H,6-7,11-13H2,1-2H3/t14-,18+/m1/s1
InChIKeyCPZYTHHIFPWSGB-KDOFPFPSSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one with MolForge

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Related Compounds

(4S,4aS)-1-benzyl-4,4a,8-trimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 10850573
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CID 101011674
(4aR)-1-benzyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid
CID 125461618
6-benzyl-4a-methyl-2,3,4,7a-tetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 70812884
1-benzyl-3,3,4-trimethyl-4,5-dihydro-1-benzazepin-2-one
CID 102400070
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3R)-1-benzyl-3-[(1R)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7455616
1-[(2,3-dichlorophenyl)methyl]-3a-methyl-3,4,5,6-tetrahydroindol-2-one
CID 66918032
1-benzyl-3-(cyclohexylamino)pyrrolidine-2,5-dione
CID 155114952
5-benzyl-1,2,3,3a,7,7a-hexahydropyrrolo[3,4-c]pyridine-4,6-dione
CID 19691399
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one?
The IUPAC name of (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one (CID 101093631) is (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one.
What is the SMILES notation for (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one?
The canonical SMILES for (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one is C[C@@H]1CC(=O)N(Cc2ccccc2)C2=CCCC[C@]21C.
What is the InChIKey of (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one?
The InChIKey is CPZYTHHIFPWSGB-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H23NO/c1-14-12-17(20)19(13-15-8-4-3-5-9-15)16-10-6-7-11-18(14,16)2/h3-5,8-10,14H,6-7,11-13H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one?
(4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one has a molecular weight of 269.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-1-benzyl-4,4a-dimethyl-4,5,6,7-tetrahydro-3H-quinolin-2-one is sourced from PubChem (CID 101093631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).