(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H28N4O — CID 92591664

IUPAC(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccccn2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H28N4O/c1-2-29-15-14-28(19-23-10-5-6-13-27-23)18-22(25(29)30)16-20-8-3-4-11-24(20)21-9-7-12-26-17-21/h3-13,17,22H,2,14-16,18-19H2,1H3/t22-/m0/s1
InChIKeyKOSRZZFFKHLLOO-QFIPXVFZSA-N
MW400.53 g/mol
LogP3.67
Rot. Bonds6

About (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591664) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92591664
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccccn2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O
InChIInChI=1S/C25H28N4O/c1-2-29-15-14-28(19-23-10-5-6-13-27-23)18-22(25(29)30)16-20-8-3-4-11-24(20)21-9-7-12-26-17-21/h3-13,17,22H,2,14-16,18-19H2,1H3/t22-/m0/s1
InChIKeyKOSRZZFFKHLLOO-QFIPXVFZSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230137
(6S)-4-ethyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591666
(6S)-4-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92589382
(6S)-4-ethyl-1-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
(6R)-4-ethyl-1-(1H-indol-3-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124985268
(6S)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587255
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591406
2-[4-ethyl-5-oxo-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 110091665
1-[(4-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230121
(6R)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-propyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587244
(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591664) is (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KOSRZZFFKHLLOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-29-15-14-28(19-23-10-5-6-13-27-23)18-22(25(29)30)16-20-8-3-4-11-24(20)21-9-7-12-26-17-21/h3-13,17,22H,2,14-16,18-19H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 400.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).