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

C22H24N4O3 — CID 118124000

IUPACN-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](CO)NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C22H24N4O3/c1-16(15-27)24-22(28)21-14-25(19-5-2-3-6-20(19)29-21)13-17-7-9-18(10-8-17)26-12-4-11-23-26/h2-12,16,21,27H,13-15H2,1H3,(H,24,28)/t16-,21?/m0/s1
InChIKeyOUDIFVGNVWUHIZ-BJQOMGFOSA-N
MW392.46 g/mol
LogP2.14
Rot. Bonds6

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

N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124000) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124000
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC[C@@H](CO)NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIInChI=1S/C22H24N4O3/c1-16(15-27)24-22(28)21-14-25(19-5-2-3-6-20(19)29-21)13-17-7-9-18(10-8-17)26-12-4-11-23-26/h2-12,16,21,27H,13-15H2,1H3,(H,24,28)/t16-,21?/m0/s1
InChIKeyOUDIFVGNVWUHIZ-BJQOMGFOSA-N
XLogP2.14
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-hydroxypropan-2-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-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124000) is N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C[C@@H](CO)NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OUDIFVGNVWUHIZ-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(15-27)24-22(28)21-14-25(19-5-2-3-6-20(19)29-21)13-17-7-9-18(10-8-17)26-12-4-11-23-26/h2-12,16,21,27H,13-15H2,1H3,(H,24,28)/t16-,21?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).