(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H20N2O5 — CID 125132495

IUPAC(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-19(9-10-22-16-7-3-4-8-18(16)28-13-20(22)25)23-12-15-6-2-1-5-14(15)11-17(23)21(26)27/h1-8,17H,9-13H2,(H,26,27)/t17-/m1/s1
InChIKeyJXGIYTBVAQACAN-QGZVFWFLSA-N
MW380.40 g/mol
LogP1.84
Rot. Bonds4

About (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125132495) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125132495
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-19(9-10-22-16-7-3-4-8-18(16)28-13-20(22)25)23-12-15-6-2-1-5-14(15)11-17(23)21(26)27/h1-8,17H,9-13H2,(H,26,27)/t17-/m1/s1
InChIKeyJXGIYTBVAQACAN-QGZVFWFLSA-N
XLogP1.84
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125132495) is (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JXGIYTBVAQACAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-19(9-10-22-16-7-3-4-8-18(16)28-13-20(22)25)23-12-15-6-2-1-5-14(15)11-17(23)21(26)27/h1-8,17H,9-13H2,(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125132495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).