N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide

C21H17N3O4 — CID 87413163

IUPACN-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide
SMILESCc1onc(-c2ccccc2)c1Cn1ccc2ccc(C(=O)NO)cc2c1=O
InChIInChI=1S/C21H17N3O4/c1-13-18(19(23-28-13)15-5-3-2-4-6-15)12-24-10-9-14-7-8-16(20(25)22-27)11-17(14)21(24)26/h2-11,27H,12H2,1H3,(H,22,25)
InChIKeyHNJXTBNRRFMLNC-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.13
Rot. Bonds4

About N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide

N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide (PubChem CID 87413163) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide
PubChem CID87413163
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide
SMILESCc1onc(-c2ccccc2)c1Cn1ccc2ccc(C(=O)NO)cc2c1=O
InChIInChI=1S/C21H17N3O4/c1-13-18(19(23-28-13)15-5-3-2-4-6-15)12-24-10-9-14-7-8-16(20(25)22-27)11-17(14)21(24)26/h2-11,27H,12H2,1H3,(H,22,25)
InChIKeyHNJXTBNRRFMLNC-UHFFFAOYSA-N
XLogP3.13
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-difluorophenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87413145
2-(3-amino-3-oxopropyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87337782
2-(cyclopropylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87413173
5-hydroxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 58067638
N-hydroxy-1-oxo-2-(3-pyridin-3-ylphenyl)isoquinoline-7-carboxamide
CID 118870265
2-[3-(2,3-dihydro-1H-inden-4-yloxy)propyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87413083
4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
CID 2776147
2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methylamino]-5-phenyl-1,2-thiazol-3-one
CID 90831233
1-(3,5-dimethylphenyl)-3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]urea
CID 2738199
N-hydroxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 76853308
N-hydroxy-1-[[4-(hydroxycarbamoyl)phenyl]methyl]indole-6-carboxamide
CID 146035570
methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
CID 123998669

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide?
The IUPAC name of N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide (CID 87413163) is N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide.
What is the SMILES notation for N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide?
The canonical SMILES for N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide is Cc1onc(-c2ccccc2)c1Cn1ccc2ccc(C(=O)NO)cc2c1=O.
What is the InChIKey of N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide?
The InChIKey is HNJXTBNRRFMLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-18(19(23-28-13)15-5-3-2-4-6-15)12-24-10-9-14-7-8-16(20(25)22-27)11-17(14)21(24)26/h2-11,27H,12H2,1H3,(H,22,25).
What are the key properties of N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide?
N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-oxoisoquinoline-7-carboxamide is sourced from PubChem (CID 87413163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).