2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C19H16N2O5 — CID 75433522

IUPAC2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C1COc2ccc(C(=O)N3CCc4ccc(C(=O)O)cc4C3)cc2N1
InChIInChI=1S/C19H16N2O5/c22-17-10-26-16-4-3-12(8-15(16)20-17)18(23)21-6-5-11-1-2-13(19(24)25)7-14(11)9-21/h1-4,7-8H,5-6,9-10H2,(H,20,22)(H,24,25)
InChIKeyGCAMUBKKIPLGIR-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.91
Rot. Bonds2

About 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 75433522) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID75433522
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C1COc2ccc(C(=O)N3CCc4ccc(C(=O)O)cc4C3)cc2N1
InChIInChI=1S/C19H16N2O5/c22-17-10-26-16-4-3-12(8-15(16)20-17)18(23)21-6-5-11-1-2-13(19(24)25)7-14(11)9-21/h1-4,7-8H,5-6,9-10H2,(H,20,22)(H,24,25)
InChIKeyGCAMUBKKIPLGIR-UHFFFAOYSA-N
XLogP1.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
7-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 42470661
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 75433522) is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C1COc2ccc(C(=O)N3CCc4ccc(C(=O)O)cc4C3)cc2N1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is GCAMUBKKIPLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-17-10-26-16-4-3-12(8-15(16)20-17)18(23)21-6-5-11-1-2-13(19(24)25)7-14(11)9-21/h1-4,7-8H,5-6,9-10H2,(H,20,22)(H,24,25).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 75433522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).