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

C25H28N4O — CID 92591406

IUPAC(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C25H28N4O/c1-2-29-16-15-28(19-24-5-3-4-12-27-24)18-23(25(29)30)17-20-6-8-21(9-7-20)22-10-13-26-14-11-22/h3-14,23H,2,15-19H2,1H3/t23-/m0/s1
InChIKeyRGBJALRINFTFRA-QHCPKHFHSA-N
MW400.53 g/mol
LogP3.67
Rot. Bonds6

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

(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591406) 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-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92591406
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C25H28N4O/c1-2-29-16-15-28(19-24-5-3-4-12-27-24)18-23(25(29)30)17-20-6-8-21(9-7-20)22-10-13-26-14-11-22/h3-14,23H,2,15-19H2,1H3/t23-/m0/s1
InChIKeyRGBJALRINFTFRA-QHCPKHFHSA-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-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591664
(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591363
(6R)-4-ethyl-1-[(1-ethylimidazol-2-yl)methyl]-6-[(4-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92604565
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230446
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-[(4-hydroxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124989319
(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
(6R)-4-ethyl-1-[(4-methoxyphenyl)methyl]-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591655
(6S)-4-propyl-1-(pyridin-3-ylmethyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587281
(6S)-1-(1H-imidazol-2-ylmethyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587275

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591406) is (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RGBJALRINFTFRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-29-16-15-28(19-24-5-3-4-12-27-24)18-23(25(29)30)17-20-6-8-21(9-7-20)22-10-13-26-14-11-22/h3-14,23H,2,15-19H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-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-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).