2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid

C20H17FN4O4 — CID 150544317

IUPAC2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESCCOc1cc2nc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)[nH]c2cc1F
InChIInChI=1S/C20H17FN4O4/c1-2-29-17-8-16-15(7-13(17)21)22-18(23-16)9-14-11-5-3-4-6-12(11)20(28)25(24-14)10-19(26)27/h3-8H,2,9-10H2,1H3,(H,22,23)(H,26,27)
InChIKeyIGNSSKVQGNKRQR-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid

2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid (PubChem CID 150544317) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
PubChem CID150544317
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESCCOc1cc2nc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)[nH]c2cc1F
InChIInChI=1S/C20H17FN4O4/c1-2-29-17-8-16-15(7-13(17)21)22-18(23-16)9-14-11-5-3-4-6-12(11)20(28)25(24-14)10-19(26)27/h3-8H,2,9-10H2,1H3,(H,22,23)(H,26,27)
InChIKeyIGNSSKVQGNKRQR-UHFFFAOYSA-N
XLogP2.49
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid (CID 150544317) is 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid is CCOc1cc2nc(Cc3nn(CC(=O)O)c(=O)c4ccccc34)[nH]c2cc1F.
What is the InChIKey of 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is IGNSSKVQGNKRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-2-29-17-8-16-15(7-13(17)21)22-18(23-16)9-14-11-5-3-4-6-12(11)20(28)25(24-14)10-19(26)27/h3-8H,2,9-10H2,1H3,(H,22,23)(H,26,27).
What are the key properties of 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 396.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 150544317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).