4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H26FN5O3 — CID 123706930

About 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123706930) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123706930
• Molecular Formula: C24H26FN5O3
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NC1CCCCC1O)C1CN(Cc2cnc(-n3cccn3)c(F)c2)c2ccccc2O1
• InChI: InChI=1S/C24H26FN5O3/c25-17-12-16(13-26-23(17)30-11-5-10-27-30)14-29-15-22(33-21-9-4-2-7-19(21)29)24(32)28-18-6-1-3-8-20(18)31/h2,4-5,7,9-13,18,20,22,31H,1,3,6,8,14-15H2,(H,28,32)
• InChIKey: SILBIJUVAPXYLV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123706930) is 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NC1CCCCC1O)C1CN(Cc2cnc(-n3cccn3)c(F)c2)c2ccccc2O1.

What is the InChIKey of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is SILBIJUVAPXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c25-17-12-16(13-26-23(17)30-11-5-10-27-30)14-29-15-22(33-21-9-4-2-7-19(21)29)24(32)28-18-6-1-3-8-20(18)31/h2,4-5,7,9-13,18,20,22,31H,1,3,6,8,14-15H2,(H,28,32).

What are the key properties of 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-N-(2-hydroxycyclohexyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123706930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).