(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H15NO3 — CID 833245

IUPAC(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyQBBPKILWLZTVIC-HNNXBMFYSA-N
MW281.31 g/mol
LogP2.34
Rot. Bonds2

About (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 833245) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID833245
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
InChIKeyQBBPKILWLZTVIC-HNNXBMFYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 833245) is (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QBBPKILWLZTVIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 833245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).