4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid

C55H51FN10O9 — CID 159432587

IUPAC4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid
SMILESNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O)c1nn(CC2CCOC2)c2ccccc12.O=C(O)c1nn(CC2CCOC2)c2ccccc12.[2H]CF
InChIInChI=1S/C27H23N5O4.C14H11N3O2.C13H14N2O3.CH3F/c33-23-13-17(24-18-5-1-2-6-19(18)26(34)30-29-24)9-10-21(23)28-27(35)25-20-7-3-4-8-22(20)32(31-25)14-16-11-12-36-15-16;15-11-6-5-8(7-12(11)18)13-9-3-1-2-4-10(9)14(19)17-16-13;16-13(17)12-10-3-1-2-4-11(10)15(14-12)7-9-5-6-18-8-9;1-2/h1-10,13,16,33H,11-12,14-15H2,(H,28,35)(H,30,34);1-7,18H,15H2,(H,17,19);1-4,9H,5-8H2,(H,16,17);1H3/i;;;1D
InChIKeyLRECMSSTVHMIHM-PBJKEDEQSA-N
MW1016.08 g/mol
LogP8.17
Rot. Bonds9

About 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid

4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid (PubChem CID 159432587) has the molecular formula C55H51FN10O9 and a molecular weight of 1016.08 g/mol. Its IUPAC name is 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid
PubChem CID159432587
Molecular FormulaC55H51FN10O9
Molecular Weight1016.08 g/mol
Exact Mass1015.39
IUPAC Name4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid
SMILESNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O)c1nn(CC2CCOC2)c2ccccc12.O=C(O)c1nn(CC2CCOC2)c2ccccc12.[2H]CF
InChIInChI=1S/C27H23N5O4.C14H11N3O2.C13H14N2O3.CH3F/c33-23-13-17(24-18-5-1-2-6-19(18)26(34)30-29-24)9-10-21(23)28-27(35)25-20-7-3-4-8-22(20)32(31-25)14-16-11-12-36-15-16;15-11-6-5-8(7-12(11)18)13-9-3-1-2-4-10(9)14(19)17-16-13;16-13(17)12-10-3-1-2-4-11(10)15(14-12)7-9-5-6-18-8-9;1-2/h1-10,13,16,33H,11-12,14-15H2,(H,28,35)(H,30,34);1-7,18H,15H2,(H,17,19);1-4,9H,5-8H2,(H,16,17);1H3/i;;;1D
InChIKeyLRECMSSTVHMIHM-PBJKEDEQSA-N
XLogP8.17
TPSA278.48 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001016.08
LogP ≤ 58.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid?
The IUPAC name of 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid (CID 159432587) is 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid?
The canonical SMILES for 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid is Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O.O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1O)c1nn(CC2CCOC2)c2ccccc12.O=C(O)c1nn(CC2CCOC2)c2ccccc12.[2H]CF.
What is the InChIKey of 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid?
The InChIKey is LRECMSSTVHMIHM-PBJKEDEQSA-N. The full InChI is InChI=1S/C27H23N5O4.C14H11N3O2.C13H14N2O3.CH3F/c33-23-13-17(24-18-5-1-2-6-19(18)26(34)30-29-24)9-10-21(23)28-27(35)25-20-7-3-4-8-22(20)32(31-25)14-16-11-12-36-15-16;15-11-6-5-8(7-12(11)18)13-9-3-1-2-4-10(9)14(19)17-16-13;16-13(17)12-10-3-1-2-4-11(10)15(14-12)7-9-5-6-18-8-9;1-2/h1-10,13,16,33H,11-12,14-15H2,(H,28,35)(H,30,34);1-7,18H,15H2,(H,17,19);1-4,9H,5-8H2,(H,16,17);1H3/i;;;1D.
What are the key properties of 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid?
4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid has a molecular weight of 1016.08 g/mol, XLogP of 8.17, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-hydroxyphenyl)-2H-phthalazin-1-one;deuterio(fluoro)methane;N-[2-hydroxy-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-1-(oxolan-3-ylmethyl)indazole-3-carboxamide;1-(oxolan-3-ylmethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 159432587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).