2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

C26H23FN6O6 — CID 135982066

IUPAC2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2cc3c(c(OC)c2)OCOC3)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F
InChIInChI=1S/C26H23FN6O6/c1-37-20-9-13(8-14-11-38-12-39-22(14)20)21(30-15-6-7-16(23(28)29)18(27)10-15)24-31-26(36)33(32-24)19-5-3-2-4-17(19)25(34)35/h2-10,21,30H,11-12H2,1H3,(H3,28,29)(H,34,35)(H,31,32,36)
InChIKeySUXGYUILEVLZGD-UHFFFAOYSA-N
MW534.50 g/mol
LogP2.76
Rot. Bonds8

About 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid

2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 135982066) has the molecular formula C26H23FN6O6 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
PubChem CID135982066
Molecular FormulaC26H23FN6O6
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC Name2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(c2cc3c(c(OC)c2)OCOC3)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F
InChIInChI=1S/C26H23FN6O6/c1-37-20-9-13(8-14-11-38-12-39-22(14)20)21(30-15-6-7-16(23(28)29)18(27)10-15)24-31-26(36)33(32-24)19-5-3-2-4-17(19)25(34)35/h2-10,21,30H,11-12H2,1H3,(H3,28,29)(H,34,35)(H,31,32,36)
InChIKeySUXGYUILEVLZGD-UHFFFAOYSA-N
XLogP2.76
TPSA177.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid (CID 135982066) is 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is [H]/N=C(\N)c1ccc(NC(c2cc3c(c(OC)c2)OCOC3)c2nn(-c3ccccc3C(=O)O)c(=O)[nH]2)cc1F.
What is the InChIKey of 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is SUXGYUILEVLZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O6/c1-37-20-9-13(8-14-11-38-12-39-22(14)20)21(30-15-6-7-16(23(28)29)18(27)10-15)24-31-26(36)33(32-24)19-5-3-2-4-17(19)25(34)35/h2-10,21,30H,11-12H2,1H3,(H3,28,29)(H,34,35)(H,31,32,36).
What are the key properties of 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid?
2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 534.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-carbamimidoyl-3-fluoroanilino)-(8-methoxy-4H-1,3-benzodioxin-6-yl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 135982066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).