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

C24H26N4O3 — CID 118124055

IUPACN-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H26N4O3/c29-24(26-19-10-14-30-15-11-19)23-17-27(21-4-1-2-5-22(21)31-23)16-18-6-8-20(9-7-18)28-13-3-12-25-28/h1-9,12-13,19,23H,10-11,14-17H2,(H,26,29)
InChIKeyPADCBPOFYJCNLG-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.94
Rot. Bonds5

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

N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124055) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124055
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NC1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C24H26N4O3/c29-24(26-19-10-14-30-15-11-19)23-17-27(21-4-1-2-5-22(21)31-23)16-18-6-8-20(9-7-18)28-13-3-12-25-28/h1-9,12-13,19,23H,10-11,14-17H2,(H,26,29)
InChIKeyPADCBPOFYJCNLG-UHFFFAOYSA-N
XLogP2.94
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124055) is N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCOCC1)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PADCBPOFYJCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-24(26-19-10-14-30-15-11-19)23-17-27(21-4-1-2-5-22(21)31-23)16-18-6-8-20(9-7-18)28-13-3-12-25-28/h1-9,12-13,19,23H,10-11,14-17H2,(H,26,29).
What are the key properties of N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).