1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C21H26N2O5 — CID 119136551

IUPAC1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N2C(C(=O)O)CC3CCCCC32)C1=O
InChIInChI=1S/C21H26N2O5/c1-13-20(25)22(16-8-4-5-9-18(16)28-13)11-10-19(24)23-15-7-3-2-6-14(15)12-17(23)21(26)27/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,26,27)
InChIKeyJHIIWWNHCQZCLH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.43
Rot. Bonds4

About 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136551) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136551
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N2C(C(=O)O)CC3CCCCC32)C1=O
InChIInChI=1S/C21H26N2O5/c1-13-20(25)22(16-8-4-5-9-18(16)28-13)11-10-19(24)23-15-7-3-2-6-14(15)12-17(23)21(26)27/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,26,27)
InChIKeyJHIIWWNHCQZCLH-UHFFFAOYSA-N
XLogP2.43
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
(3R)-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132979
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119375541
2-[cyclobutyl-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]amino]acetic acid
CID 138005418
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239827
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125151647
(2S,3aR,7aR)-1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125153305

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136551) is 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1Oc2ccccc2N(CCC(=O)N2C(C(=O)O)CC3CCCCC32)C1=O.
What is the InChIKey of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JHIIWWNHCQZCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-20(25)22(16-8-4-5-9-18(16)28-13)11-10-19(24)23-15-7-3-2-6-14(15)12-17(23)21(26)27/h4-5,8-9,13-15,17H,2-3,6-7,10-12H2,1H3,(H,26,27).
What are the key properties of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).