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

C25H27FN4O3 — CID 123165478

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

4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123165478) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123165478
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)cc2F)c2ccccc2O1
• InChI: InChI=1S/C25H27FN4O3/c26-19-14-18(30-13-5-12-27-30)11-10-17(19)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-20-6-1-3-8-22(20)31/h2,4-5,7,9-14,20,22,24,31H,1,3,6,8,15-16H2,(H,28,32)
• InChIKey: UJESTWYAQAUIJA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123165478) is 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)cc2F)c2ccccc2O1.

What is the InChIKey of 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UJESTWYAQAUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c26-19-14-18(30-13-5-12-27-30)11-10-17(19)15-29-16-24(33-23-9-4-2-7-21(23)29)25(32)28-20-6-1-3-8-22(20)31/h2,4-5,7,9-14,20,22,24,31H,1,3,6,8,15-16H2,(H,28,32).

What are the key properties of 4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(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-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123165478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).