(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H26N4O3 — CID 124987167

IUPAC(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cncc(O)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H26N4O3/c1-2-28-10-11-29(24(31)20-13-22(30)16-27-15-20)17-21(25(28)32)12-18-6-3-4-8-23(18)19-7-5-9-26-14-19/h3-9,13-16,21,30H,2,10-12,17H2,1H3/t21-/m1/s1
InChIKeyODRNXEBPYMJNMO-OAQYLSRUSA-N
MW430.51 g/mol
LogP3.01
Rot. Bonds5

About (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 124987167) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID124987167
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2cncc(O)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H26N4O3/c1-2-28-10-11-29(24(31)20-13-22(30)16-27-15-20)17-21(25(28)32)12-18-6-3-4-8-23(18)19-7-5-9-26-14-19/h3-9,13-16,21,30H,2,10-12,17H2,1H3/t21-/m1/s1
InChIKeyODRNXEBPYMJNMO-OAQYLSRUSA-N
XLogP3.01
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 124987167) is (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(C(=O)c2cncc(O)c2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ODRNXEBPYMJNMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-28-10-11-29(24(31)20-13-22(30)16-27-15-20)17-21(25(28)32)12-18-6-3-4-8-23(18)19-7-5-9-26-14-19/h3-9,13-16,21,30H,2,10-12,17H2,1H3/t21-/m1/s1.
What are the key properties of (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 430.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 124987167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).