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

C21H20N2O5 — CID 119212536

IUPAC2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-18(10-12-22-16-7-3-4-8-17(16)28-13-19(22)25)23-11-9-14-5-1-2-6-15(14)20(23)21(26)27/h1-8,20H,9-13H2,(H,26,27)
InChIKeyLXWQIVHFKMDAPQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.01
Rot. Bonds4

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

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212536) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212536
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C21H20N2O5/c24-18(10-12-22-16-7-3-4-8-17(16)28-13-19(22)25)23-11-9-14-5-1-2-6-15(14)20(23)21(26)27/h1-8,20H,9-13H2,(H,26,27)
InChIKeyLXWQIVHFKMDAPQ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 70722228
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132495
4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 51239658
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26011956
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 126780631
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212536) is 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CCN1C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LXWQIVHFKMDAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-18(10-12-22-16-7-3-4-8-17(16)28-13-19(22)25)23-11-9-14-5-1-2-6-15(14)20(23)21(26)27/h1-8,20H,9-13H2,(H,26,27).
What are the key properties of 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).