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

C25H27FN4O3 — CID 118124116

IUPAC4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32)/t19-,22-,24?/m0/s1
InChIKeyNJTBZGSCNBXVDI-XUPADYDASA-N
MW450.51 g/mol
LogP3.20
Rot. Bonds5

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

4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124116) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124116
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1
InChIInChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32)/t19-,22-,24?/m0/s1
InChIKeyNJTBZGSCNBXVDI-XUPADYDASA-N
XLogP3.20
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-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 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124116) is 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)c(F)c2)c2ccccc2O1.
What is the InChIKey of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NJTBZGSCNBXVDI-XUPADYDASA-N. The full InChI is InChI=1S/C25H27FN4O3/c26-18-14-17(10-11-20(18)30-13-5-12-27-30)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-19-6-1-3-8-22(19)31/h2,4-5,7,9-14,19,22,24,31H,1,3,6,8,15-16H2,(H,28,32)/t19-,22-,24?/m0/s1.
What are the key properties of 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).