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

C22H22N2O5 — CID 125132979

IUPAC(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H]1Oc2ccccc2N(CCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)C1=O
InChIInChI=1S/C22H22N2O5/c1-14-21(26)23(17-8-4-5-9-19(17)29-14)11-10-20(25)24-13-16-7-3-2-6-15(16)12-18(24)22(27)28/h2-9,14,18H,10-13H2,1H3,(H,27,28)/t14-,18-/m1/s1
InChIKeyXXNQXGYNILVAHT-RDTXWAMCSA-N
MW394.43 g/mol
LogP2.23
Rot. Bonds4

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

(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125132979) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125132979
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H]1Oc2ccccc2N(CCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)C1=O
InChIInChI=1S/C22H22N2O5/c1-14-21(26)23(17-8-4-5-9-19(17)29-14)11-10-20(25)24-13-16-7-3-2-6-15(16)12-18(24)22(27)28/h2-9,14,18H,10-13H2,1H3,(H,27,28)/t14-,18-/m1/s1
InChIKeyXXNQXGYNILVAHT-RDTXWAMCSA-N
XLogP2.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125132979) is (3R)-2-[3-[(2R)-2-methyl-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-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@H]1Oc2ccccc2N(CCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)C1=O.
What is the InChIKey of (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XXNQXGYNILVAHT-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-21(26)23(17-8-4-5-9-19(17)29-14)11-10-20(25)24-13-16-7-3-2-6-15(16)12-18(24)22(27)28/h2-9,14,18H,10-13H2,1H3,(H,27,28)/t14-,18-/m1/s1.
What are the key properties of (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125132979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).