N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

C21H22N6O4 — CID 124952698

About N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide

N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (PubChem CID 124952698) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
• PubChem CID: 124952698
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
• SMILES: O=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1)c1cnccn1
• InChI: InChI=1S/C21H22N6O4/c28-19(18-11-22-6-7-23-18)24-12-21(30)13-27(8-9-31-14-21)20(29)17-10-16(25-26-17)15-4-2-1-3-5-15/h1-7,10-11,30H,8-9,12-14H2,(H,24,28)(H,25,26)/t21-/m1/s1
• InChIKey: DQJAGSUFOXIHLK-OAQYLSRUSA-N
• XLogP: 0.50
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?

The IUPAC name of N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide (CID 124952698) is N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is O=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1)c1cnccn1.

What is the InChIKey of N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?

The InChIKey is DQJAGSUFOXIHLK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-19(18-11-22-6-7-23-18)24-12-21(30)13-27(8-9-31-14-21)20(29)17-10-16(25-26-17)15-4-2-1-3-5-15/h1-7,10-11,30H,8-9,12-14H2,(H,24,28)(H,25,26)/t21-/m1/s1.

What are the key properties of N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide?

N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 124952698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).