CID 88570474

C22H24BNO2 — CID 88570474

IUPAC—
SMILES[B]c1ccc([C@H](C)N2CC[C@](CC(=C)C)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C22H24BNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22-/m0/s1
InChIKeyQFGNKVZHCDOXLI-JTSKRJEESA-N
MW345.25 g/mol
LogP4.25
Rot. Bonds5

About CID 88570474

CID 88570474 (PubChem CID 88570474) has the molecular formula C22H24BNO2 and a molecular weight of 345.25 g/mol.

Molecular Properties

Compound NameCID 88570474
PubChem CID88570474
Molecular FormulaC22H24BNO2
Molecular Weight345.25 g/mol
Exact Mass345.19
IUPAC Name—
SMILES[B]c1ccc([C@H](C)N2CC[C@](CC(=C)C)(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C22H24BNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22-/m0/s1
InChIKeyQFGNKVZHCDOXLI-JTSKRJEESA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-oxazinan-2-one
CID 59532373
(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
(6R)-3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 58102399
ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate
CID 143929411
(6S)-3-[1-(4-bromo-2-methylphenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 123650475
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
(6S)-3-[(1S)-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]-6-(2-oxopropyl)-6-phenyl-1,3-oxazinan-2-one
CID 59635682
2,2-dimethyl-3-[(6R)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanenitrile;(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one;(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 169423980
3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 70952824
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 66857258
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
(6S)-6-(2-amino-2-methylpropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 70933280

Frequently Asked Questions

What is the IUPAC name of CID 88570474?
The IUPAC name of CID 88570474 (CID 88570474) is not available.
What is the SMILES notation for CID 88570474?
The canonical SMILES for CID 88570474 is [B]c1ccc([C@H](C)N2CC[C@](CC(=C)C)(c3ccccc3)OC2=O)cc1.
What is the InChIKey of CID 88570474?
The InChIKey is QFGNKVZHCDOXLI-JTSKRJEESA-N. The full InChI is InChI=1S/C22H24BNO2/c1-16(2)15-22(19-7-5-4-6-8-19)13-14-24(21(25)26-22)17(3)18-9-11-20(23)12-10-18/h4-12,17H,1,13-15H2,2-3H3/t17-,22-/m0/s1.
What are the key properties of CID 88570474?
CID 88570474 has a molecular weight of 345.25 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88570474 is sourced from PubChem (CID 88570474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).