(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one

C23H26BrNO — CID 141255261

IUPAC(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one
SMILESC=C(C)C[C@@]1(c2ccccc2)CC[C@H]([C@H](C)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C23H26BrNO/c1-16(2)15-23(19-7-5-4-6-8-19)14-13-21(22(26)25-23)17(3)18-9-11-20(24)12-10-18/h4-12,17,21H,1,13-15H2,2-3H3,(H,25,26)/t17-,21-,23-/m1/s1
InChIKeyFGBIRGZBEMASKJ-ODOSVJCGSA-N
MW412.37 g/mol
LogP5.94
Rot. Bonds5

About (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one

(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one (PubChem CID 141255261) has the molecular formula C23H26BrNO and a molecular weight of 412.37 g/mol. Its IUPAC name is (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one.

Molecular Properties

Compound Name(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one
PubChem CID141255261
Molecular FormulaC23H26BrNO
Molecular Weight412.37 g/mol
Exact Mass411.12
IUPAC Name(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one
SMILESC=C(C)C[C@@]1(c2ccccc2)CC[C@H]([C@H](C)c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C23H26BrNO/c1-16(2)15-23(19-7-5-4-6-8-19)14-13-21(22(26)25-23)17(3)18-9-11-20(24)12-10-18/h4-12,17,21H,1,13-15H2,2-3H3,(H,25,26)/t17-,21-,23-/m1/s1
InChIKeyFGBIRGZBEMASKJ-ODOSVJCGSA-N
XLogP5.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinane
CID 140575471
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
1-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one
CID 68547187
(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
CID 157159222
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
CID 143887004
3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-oxopropyl)-6-phenylmorpholine-2-carbaldehyde
CID 174631407
(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 123650475
(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102399
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
CID 67104614
CID 88570474
CID 88570474
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
CID 91027756
(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102364

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one?
The IUPAC name of (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one (CID 141255261) is (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one.
What is the SMILES notation for (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one?
The canonical SMILES for (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one is C=C(C)C[C@@]1(c2ccccc2)CC[C@H]([C@H](C)c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one?
The InChIKey is FGBIRGZBEMASKJ-ODOSVJCGSA-N. The full InChI is InChI=1S/C23H26BrNO/c1-16(2)15-23(19-7-5-4-6-8-19)14-13-21(22(26)25-23)17(3)18-9-11-20(24)12-10-18/h4-12,17,21H,1,13-15H2,2-3H3,(H,25,26)/t17-,21-,23-/m1/s1.
What are the key properties of (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one?
(3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one has a molecular weight of 412.37 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenylpiperidin-2-one is sourced from PubChem (CID 141255261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).