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

C22H19FN4O4 — CID 147962823

IUPAC2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(F)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C22H19FN4O4/c23-15-7-17-18(8-19(15)31-11-12-5-6-12)25-20(24-17)9-16-13-3-1-2-4-14(13)22(30)27(26-16)10-21(28)29/h1-4,7-8,12H,5-6,9-11H2,(H,24,25)(H,28,29)
InChIKeyIPUVOQFWQAMVOA-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.88
Rot. Bonds7

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

2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid (PubChem CID 147962823) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
PubChem CID147962823
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(F)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C22H19FN4O4/c23-15-7-17-18(8-19(15)31-11-12-5-6-12)25-20(24-17)9-16-13-3-1-2-4-14(13)22(30)27(26-16)10-21(28)29/h1-4,7-8,12H,5-6,9-11H2,(H,24,25)(H,28,29)
InChIKeyIPUVOQFWQAMVOA-UHFFFAOYSA-N
XLogP2.88
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid (CID 147962823) is 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid is O=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(F)cc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is IPUVOQFWQAMVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-15-7-17-18(8-19(15)31-11-12-5-6-12)25-20(24-17)9-16-13-3-1-2-4-14(13)22(30)27(26-16)10-21(28)29/h1-4,7-8,12H,5-6,9-11H2,(H,24,25)(H,28,29).
What are the key properties of 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid?
2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 422.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(cyclopropylmethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 147962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).