(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H19FN2O4 — CID 125152389

IUPAC(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C22H19FN2O4/c23-17-8-4-3-7-16(17)19-12-24-20(29-19)9-10-21(26)25-13-15-6-2-1-5-14(15)11-18(25)22(27)28/h1-8,12,18H,9-11,13H2,(H,27,28)/t18-/m0/s1
InChIKeyOIEUEYWPECCAEO-SFHVURJKSA-N
MW394.40 g/mol
LogP3.45
Rot. Bonds5

About (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125152389) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125152389
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ncc(-c2ccccc2F)o1
InChIInChI=1S/C22H19FN2O4/c23-17-8-4-3-7-16(17)19-12-24-20(29-19)9-10-21(26)25-13-15-6-2-1-5-14(15)11-18(25)22(27)28/h1-8,12,18H,9-11,13H2,(H,27,28)/t18-/m0/s1
InChIKeyOIEUEYWPECCAEO-SFHVURJKSA-N
XLogP3.45
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125152389) is (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ncc(-c2ccccc2F)o1.
What is the InChIKey of (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OIEUEYWPECCAEO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN2O4/c23-17-8-4-3-7-16(17)19-12-24-20(29-19)9-10-21(26)25-13-15-6-2-1-5-14(15)11-18(25)22(27)28/h1-8,12,18H,9-11,13H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125152389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).