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

C21H22N6O4 — CID 124952698

IUPACN-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1)c1cnccn1
InChIInChI=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
InChIKeyDQJAGSUFOXIHLK-OAQYLSRUSA-N
MW422.45 g/mol
LogP0.50
Rot. Bonds5

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 NameN-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
PubChem CID124952698
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[[(6R)-6-hydroxy-4-(3-phenyl-1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
SMILESO=C(NC[C@]1(O)COCCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C1)c1cnccn1
InChIInChI=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
InChIKeyDQJAGSUFOXIHLK-OAQYLSRUSA-N
XLogP0.50
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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