4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one

C20H21FN6O3 — CID 146383801

IUPAC4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
SMILESCN(C)CCOC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1
InChIInChI=1S/C20H21FN6O3/c1-27(2)7-8-30-20(29)24-19-22-15-6-3-11(9-16(15)23-19)17-14-10-12(21)4-5-13(14)18(28)26-25-17/h3-6,9-10,20,29H,7-8H2,1-2H3,(H,26,28)(H2,22,23,24)
InChIKeyLYRCFJADQSKPGQ-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.87
Rot. Bonds7

About 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one

4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one (PubChem CID 146383801) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
PubChem CID146383801
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
SMILESCN(C)CCOC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1
InChIInChI=1S/C20H21FN6O3/c1-27(2)7-8-30-20(29)24-19-22-15-6-3-11(9-16(15)23-19)17-14-10-12(21)4-5-13(14)18(28)26-25-17/h3-6,9-10,20,29H,7-8H2,1-2H3,(H,26,28)(H2,22,23,24)
InChIKeyLYRCFJADQSKPGQ-UHFFFAOYSA-N
XLogP1.87
TPSA119.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383760
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
3-N-(6-fluoro-1H-benzimidazol-2-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 103294842
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
N-(6-fluoro-1H-benzimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 103294650
[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
CID 137355328
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
[6-(6,7-dichloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 137355241
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 166667486

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one (CID 146383801) is 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one is CN(C)CCOC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccc(F)cc34)cc2[nH]1.
What is the InChIKey of 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one?
The InChIKey is LYRCFJADQSKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-27(2)7-8-30-20(29)24-19-22-15-6-3-11(9-16(15)23-19)17-14-10-12(21)4-5-13(14)18(28)26-25-17/h3-6,9-10,20,29H,7-8H2,1-2H3,(H,26,28)(H2,22,23,24).
What are the key properties of 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one?
4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one has a molecular weight of 412.43 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one is sourced from PubChem (CID 146383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).