(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C20H18BrNO2 — CID 70696132

IUPAC(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C20H18BrNO2/c21-15-8-6-13(7-9-15)18-11-16-10-17(23)12-22(16)20(24)19(18)14-4-2-1-3-5-14/h1-9,16-17,23H,10-12H2/t16-,17-/m1/s1
InChIKeyMHSNIEVEJXDUBK-IAGOWNOFSA-N
MW384.27 g/mol
LogP3.73
Rot. Bonds2

About (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 70696132) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID70696132
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C20H18BrNO2/c21-15-8-6-13(7-9-15)18-11-16-10-17(23)12-22(16)20(24)19(18)14-4-2-1-3-5-14/h1-9,16-17,23H,10-12H2/t16-,17-/m1/s1
InChIKeyMHSNIEVEJXDUBK-IAGOWNOFSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,8aR)-2-hydroxy-6-phenyl-7-(4-phenylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 66561480
(2R,8aS)-2-hydroxy-6-phenyl-7-(4-phenylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 66561554
(2R,8aR)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 70683522
(2R,8aR)-2-hydroxy-6,7-diphenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 70691960
(2R,8aS)-2-hydroxy-6,7-diphenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 70694008
1-(4-bromophenyl)-2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]ethanone
CID 73352133
[(2S,4S)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-4-hydroxypyrrolidin-1-yl]-phenylmethanone
CID 129115637
1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 97470085
1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 97470102
2-(4-Bromo-2-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 24878242
4-bromo-N-[3-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 75439882
4-bromo-N-[3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 97332511

Frequently Asked Questions

What is the IUPAC name of (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 70696132) is (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C[C@H]2C[C@@H](O)CN12.
What is the InChIKey of (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is MHSNIEVEJXDUBK-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H18BrNO2/c21-15-8-6-13(7-9-15)18-11-16-10-17(23)12-22(16)20(24)19(18)14-4-2-1-3-5-14/h1-9,16-17,23H,10-12H2/t16-,17-/m1/s1.
What are the key properties of (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 384.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8aS)-7-(4-bromophenyl)-2-hydroxy-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 70696132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).