N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide

C18H25N3O4 — CID 110125080

IUPACN-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CO[C@@H]2CCN(C(=O)c3ccccn3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C18H25N3O4/c1-12(22)20-16-11-25-15-6-8-21(10-13(15)9-18(16,2)24)17(23)14-5-3-4-7-19-14/h3-5,7,13,15-16,24H,6,8-11H2,1-2H3,(H,20,22)/t13-,15+,16+,18+/m0/s1
InChIKeyLHYYCCFQFZXWOQ-AAJLLMFJSA-N
MW347.42 g/mol
LogP0.59
Rot. Bonds2

About N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide

N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide (PubChem CID 110125080) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
PubChem CID110125080
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CO[C@@H]2CCN(C(=O)c3ccccn3)C[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C18H25N3O4/c1-12(22)20-16-11-25-15-6-8-21(10-13(15)9-18(16,2)24)17(23)14-5-3-4-7-19-14/h3-5,7,13,15-16,24H,6,8-11H2,1-2H3,(H,20,22)/t13-,15+,16+,18+/m0/s1
InChIKeyLHYYCCFQFZXWOQ-AAJLLMFJSA-N
XLogP0.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide (CID 110125080) is N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide is CC(=O)N[C@@H]1CO[C@@H]2CCN(C(=O)c3ccccn3)C[C@@H]2C[C@@]1(C)O.
What is the InChIKey of N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide?
The InChIKey is LHYYCCFQFZXWOQ-AAJLLMFJSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(22)20-16-11-25-15-6-8-21(10-13(15)9-18(16,2)24)17(23)14-5-3-4-7-19-14/h3-5,7,13,15-16,24H,6,8-11H2,1-2H3,(H,20,22)/t13-,15+,16+,18+/m0/s1.
What are the key properties of N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide?
N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5aS,9aR)-4-hydroxy-4-methyl-7-(pyridine-2-carbonyl)-2,3,5,5a,6,8,9,9a-octahydrooxepino[3,2-c]pyridin-3-yl]acetamide is sourced from PubChem (CID 110125080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).