1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

C26H21N5O3 — CID 118556395

IUPAC1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2COC2)c2ccccc12
InChIInChI=1S/C26H21N5O3/c32-25-20-6-2-1-5-19(20)23(28-29-25)17-9-11-18(12-10-17)27-26(33)24-21-7-3-4-8-22(21)31(30-24)13-16-14-34-15-16/h1-12,16H,13-15H2,(H,27,33)(H,29,32)
InChIKeyCDZBIOFVNILLDX-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.84
Rot. Bonds5

About 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (PubChem CID 118556395) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
PubChem CID118556395
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2COC2)c2ccccc12
InChIInChI=1S/C26H21N5O3/c32-25-20-6-2-1-5-19(20)23(28-29-25)17-9-11-18(12-10-17)27-26(33)24-21-7-3-4-8-22(21)31(30-24)13-16-14-34-15-16/h1-12,16H,13-15H2,(H,27,33)(H,29,32)
InChIKeyCDZBIOFVNILLDX-UHFFFAOYSA-N
XLogP3.84
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-hydroxypropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 118556425
1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 172831976
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
6-fluoro-1-(2-hydroxy-2-methylpropyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 118556611
1-(2-hydroxy-2-methylpropyl)-N-[4-(6-methoxy-4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 90299261
6-fluoro-1-(2-methylprop-1-enyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
CID 118556632
1-amino-2-methylpropan-2-ol;deuterio(fluoro)methane;1-[3-[(2-hydroxy-2-methylpropyl)amino]-3-oxopropyl]-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide;methane;3-[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]propanoic acid
CID 158180354
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68894629
N-[2-(cyclohexylmethyl)pyrazol-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166186565
N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 39938891
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039

Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (CID 118556395) is 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2COC2)c2ccccc12.
What is the InChIKey of 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?
The InChIKey is CDZBIOFVNILLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-25-20-6-2-1-5-19(20)23(28-29-25)17-9-11-18(12-10-17)27-26(33)24-21-7-3-4-8-22(21)31(30-24)13-16-14-34-15-16/h1-12,16H,13-15H2,(H,27,33)(H,29,32).
What are the key properties of 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?
1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-3-ylmethyl)-N-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 118556395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).