2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid

C22H23ClN4O4 — CID 151896512

IUPAC2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2
InChIInChI=1S/C22H23ClN4O4/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/h7-8,12H,1-6,9-11H2,(H,24,25)(H,28,29)
InChIKeySRVNICPUOXEXOX-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid

2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid (PubChem CID 151896512) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid
PubChem CID151896512
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid
SMILESO=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2
InChIInChI=1S/C22H23ClN4O4/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/h7-8,12H,1-6,9-11H2,(H,24,25)(H,28,29)
InChIKeySRVNICPUOXEXOX-UHFFFAOYSA-N
XLogP3.12
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-2-[3-[(1R,2S)-2-hydroxycyclopentyl]-2-oxopropyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 160590639
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727
methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
CID 149368289
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
CID 151689281
2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
CID 148974028
2-[4-[[7-cyano-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
CID 147835228
2-[1-[[5-chloro-6-(cyclopropylmethoxy)-1H-indol-2-yl]methyl]-4-oxocinnolin-3-yl]acetic acid
CID 152700857
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
CID 158016164
2-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyclopropylethyl)acetamide
CID 166812733
6-(2,2-difluoroethoxy)-2-[[3-[2-(4-ethylsulfonylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 147813481

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid (CID 151896512) is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid is O=C(O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2c(c1=O)CCCC2.
What is the InChIKey of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid?
The InChIKey is SRVNICPUOXEXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/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/h7-8,12H,1-6,9-11H2,(H,24,25)(H,28,29).
What are the key properties of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid?
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid has a molecular weight of 442.90 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxo-5,6,7,8-tetrahydrophthalazin-2-yl]acetic acid is sourced from PubChem (CID 151896512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).