4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one

C20H21N5O3 — CID 146383778

IUPAC4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
SMILESCC(C)(C)OC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2[nH]1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)28-19(27)23-18-21-14-9-8-11(10-15(14)22-18)16-12-6-4-5-7-13(12)17(26)25-24-16/h4-10,19,27H,1-3H3,(H,25,26)(H2,21,22,23)
InChIKeySRUGBKKFYMXTRN-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.97
Rot. Bonds4

About 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one

4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one (PubChem CID 146383778) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
PubChem CID146383778
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
SMILESCC(C)(C)OC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2[nH]1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)28-19(27)23-18-21-14-9-8-11(10-15(14)22-18)16-12-6-4-5-7-13(12)17(26)25-24-16/h4-10,19,27H,1-3H3,(H,25,26)(H2,21,22,23)
InChIKeySRUGBKKFYMXTRN-UHFFFAOYSA-N
XLogP2.97
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383760
4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
CID 146383801
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 166667486
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
[6-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]-propan-2-ylcarbamic acid
CID 137355328
4-quinolin-7-yl-2H-phthalazin-1-one
CID 106519755

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one (CID 146383778) is 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one is CC(C)(C)OC(O)Nc1nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2[nH]1.
What is the InChIKey of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is SRUGBKKFYMXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-20(2,3)28-19(27)23-18-21-14-9-8-11(10-15(14)22-18)16-12-6-4-5-7-13(12)17(26)25-24-16/h4-10,19,27H,1-3H3,(H,25,26)(H2,21,22,23).
What are the key properties of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one?
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 379.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 146383778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).