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

C25H21FN4O2 — CID 123574706

IUPACN-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H21FN4O2/c26-20-6-1-2-7-21(20)28-25(31)24-17-29(22-8-3-4-9-23(22)32-24)16-18-10-12-19(13-11-18)30-15-5-14-27-30/h1-15,24H,16-17H2,(H,28,31)
InChIKeyLDZKMGLUGIHKCA-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.42
Rot. Bonds5

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

N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123574706) has the molecular formula C25H21FN4O2 and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID123574706
Molecular FormulaC25H21FN4O2
Molecular Weight428.47 g/mol
Exact Mass428.16
IUPAC NameN-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1ccccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C25H21FN4O2/c26-20-6-1-2-7-21(20)28-25(31)24-17-29(22-8-3-4-9-23(22)32-24)16-18-10-12-19(13-11-18)30-15-5-14-27-30/h1-15,24H,16-17H2,(H,28,31)
InChIKeyLDZKMGLUGIHKCA-UHFFFAOYSA-N
XLogP4.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123574706) is N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccccc1F)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LDZKMGLUGIHKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2/c26-20-6-1-2-7-21(20)28-25(31)24-17-29(22-8-3-4-9-23(22)32-24)16-18-10-12-19(13-11-18)30-15-5-14-27-30/h1-15,24H,16-17H2,(H,28,31).
What are the key properties of N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123574706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).