(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile

C23H27N3O — CID 24761231

IUPAC(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
SMILESN#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C23H27N3O/c24-14-11-22(19-21-9-5-2-6-10-21)26-18-17-25(16-13-23(26)27)15-12-20-7-3-1-4-8-20/h1-10,22H,11-13,15-19H2/t22-/m1/s1
InChIKeyISJXIFIROORFFK-JOCHJYFZSA-N
MW361.49 g/mol
LogP3.29
Rot. Bonds7

About (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile

(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile (PubChem CID 24761231) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
PubChem CID24761231
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
SMILESN#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C23H27N3O/c24-14-11-22(19-21-9-5-2-6-10-21)26-18-17-25(16-13-23(26)27)15-12-20-7-3-1-4-8-20/h1-10,22H,11-13,15-19H2/t22-/m1/s1
InChIKeyISJXIFIROORFFK-JOCHJYFZSA-N
XLogP3.29
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(Diphenylmethyl)piperazin-1-yl]-3-oxopropanenitrile
CID 741176
N-(1-phenethyl-4-piperidyl)-N-phenethylpropanamide
CID 14129726
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24761232
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-methyl-1,4-diazepan-5-one
CID 24761248
(3R)-3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24766933
(3S)-3-[(5S)-5-tert-butyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
CID 24789451
4-[(2S)-1-azido-4-methylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 25011538
4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
CID 44169938
4-[(2-Methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
CID 52944173
2,3-Diphenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 71462298
1,4-Bis(3-phenylpropanoyl)-1,4-diazepane
CID 1013543

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile?
The IUPAC name of (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile (CID 24761231) is (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile.
What is the SMILES notation for (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile?
The canonical SMILES for (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile is N#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O.
What is the InChIKey of (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile?
The InChIKey is ISJXIFIROORFFK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27N3O/c24-14-11-22(19-21-9-5-2-6-10-21)26-18-17-25(16-13-23(26)27)15-12-20-7-3-1-4-8-20/h1-10,22H,11-13,15-19H2/t22-/m1/s1.
What are the key properties of (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile?
(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile has a molecular weight of 361.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile is sourced from PubChem (CID 24761231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).