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

C23H26N4O3 — CID 118124164

IUPACN-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C23H26N4O3/c1-23(2,29)16-24-22(28)21-15-26(19-6-3-4-7-20(19)30-21)14-17-8-10-18(11-9-17)27-13-5-12-25-27/h3-13,21,29H,14-16H2,1-2H3,(H,24,28)
InChIKeyBIZFZCYHCIPXTD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.53
Rot. Bonds6

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

N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124164) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124164
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C23H26N4O3/c1-23(2,29)16-24-22(28)21-15-26(19-6-3-4-7-20(19)30-21)14-17-8-10-18(11-9-17)27-13-5-12-25-27/h3-13,21,29H,14-16H2,1-2H3,(H,24,28)
InChIKeyBIZFZCYHCIPXTD-UHFFFAOYSA-N
XLogP2.53
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124164) is N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(O)CNC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BIZFZCYHCIPXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,29)16-24-22(28)21-15-26(19-6-3-4-7-20(19)30-21)14-17-8-10-18(11-9-17)27-13-5-12-25-27/h3-13,21,29H,14-16H2,1-2H3,(H,24,28).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).