5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid

C15H11N3O5 — CID 130276748

IUPAC5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid
SMILESNc1nc2oc3cnc(C4COC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C15H11N3O5/c16-13-9(15(20)21)1-8-12(19)7-2-10(6-4-22-5-6)17-3-11(7)23-14(8)18-13/h1-3,6H,4-5H2,(H2,16,18)(H,20,21)
InChIKeyPRQSMMHTXLUVMH-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.13
Rot. Bonds2

About 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid

5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid (PubChem CID 130276748) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid
PubChem CID130276748
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid
SMILESNc1nc2oc3cnc(C4COC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C15H11N3O5/c16-13-9(15(20)21)1-8-12(19)7-2-10(6-4-22-5-6)17-3-11(7)23-14(8)18-13/h1-3,6H,4-5H2,(H2,16,18)(H,20,21)
InChIKeyPRQSMMHTXLUVMH-UHFFFAOYSA-N
XLogP1.13
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid with MolForge

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Related Compounds

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CID 130275332
5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid
CID 130276965
2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 130275496
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
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2-amino-7-[(E)-2-cyclohexylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 130275279
2-amino-8-(2-cyclopentylethyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
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3-acetyl-2-amino-7-methylchromeno[2,3-b]pyridin-5-one
CID 160866226
ethyl 2-amino-7-cyclohexyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275109
2-amino-N-benzyl-5-oxochromeno[2,3-b]pyridine-3-carboxamide
CID 4914849
7-cyclopentyl-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 157459588
7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid (CID 130276748) is 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid is Nc1nc2oc3cnc(C4COC4)cc3c(=O)c2cc1C(=O)O.
What is the InChIKey of 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid?
The InChIKey is PRQSMMHTXLUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c16-13-9(15(20)21)1-8-12(19)7-2-10(6-4-22-5-6)17-3-11(7)23-14(8)18-13/h1-3,6H,4-5H2,(H2,16,18)(H,20,21).
What are the key properties of 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid?
5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid has a molecular weight of 313.27 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 130276748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).