2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid

C23H19N7O3 — CID 11339680

IUPAC2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
InChIKeyGGUGVSSBODWDCP-UHFFFAOYSA-N
MW441.45 g/mol
LogP2.87
Rot. Bonds5

About 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid

2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid (PubChem CID 11339680) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid
PubChem CID11339680
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid
SMILESNc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIInChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29)
InChIKeyGGUGVSSBODWDCP-UHFFFAOYSA-N
XLogP2.87
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid?
The IUPAC name of 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid (CID 11339680) is 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid is Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1.
What is the InChIKey of 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid?
The InChIKey is GGUGVSSBODWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c24-21-20-22(29-23(25)28-21)26-10-15(27-20)11-30-17-4-2-1-3-13(17)5-6-14-9-16(7-8-18(14)30)33-12-19(31)32/h1-10H,11-12H2,(H,31,32)(H4,24,25,26,28,29).
What are the key properties of 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid?
2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid has a molecular weight of 441.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-3-yl]oxyacetic acid is sourced from PubChem (CID 11339680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).