N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24N4O3 — CID 118124170

IUPACN-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)c(O)c1
InChIInChI=1S/C26H24N4O3/c1-18-7-12-21(23(31)15-18)28-26(32)25-17-29(22-5-2-3-6-24(22)33-25)16-19-8-10-20(11-9-19)30-14-4-13-27-30/h2-15,25,31H,16-17H2,1H3,(H,28,32)
InChIKeyLLDVMXJDONCYFV-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.29
Rot. Bonds5

About N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124170) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124170
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC NameN-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)c(O)c1
InChIInChI=1S/C26H24N4O3/c1-18-7-12-21(23(31)15-18)28-26(32)25-17-29(22-5-2-3-6-24(22)33-25)16-19-8-10-20(11-9-19)30-14-4-13-27-30/h2-15,25,31H,16-17H2,1H3,(H,28,32)
InChIKeyLLDVMXJDONCYFV-UHFFFAOYSA-N
XLogP4.29
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124170) is N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(NC(=O)C2CN(Cc3ccc(-n4cccn4)cc3)c3ccccc3O2)c(O)c1.
What is the InChIKey of N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LLDVMXJDONCYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-18-7-12-21(23(31)15-18)28-26(32)25-17-29(22-5-2-3-6-24(22)33-25)16-19-8-10-20(11-9-19)30-14-4-13-27-30/h2-15,25,31H,16-17H2,1H3,(H,28,32).
What are the key properties of N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylphenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).