(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile

C20H29N3O — CID 24761233

IUPAC(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile
SMILESCC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C20H29N3O/c1-17(2)16-19(8-11-21)23-15-14-22(13-10-20(23)24)12-9-18-6-4-3-5-7-18/h3-7,17,19H,8-10,12-16H2,1-2H3/t19-/m1/s1
InChIKeyVWPRTGACFYIKHQ-LJQANCHMSA-N
MW327.47 g/mol
LogP3.09
Rot. Bonds7

About (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile

(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile (PubChem CID 24761233) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile.

Molecular Properties

Compound Name(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile
PubChem CID24761233
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile
SMILESCC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O
InChIInChI=1S/C20H29N3O/c1-17(2)16-19(8-11-21)23-15-14-22(13-10-20(23)24)12-9-18-6-4-3-5-7-18/h3-7,17,19H,8-10,12-16H2,1-2H3/t19-/m1/s1
InChIKeyVWPRTGACFYIKHQ-LJQANCHMSA-N
XLogP3.09
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile?
The IUPAC name of (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile (CID 24761233) is (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile.
What is the SMILES notation for (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile?
The canonical SMILES for (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile is CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O.
What is the InChIKey of (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile?
The InChIKey is VWPRTGACFYIKHQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H29N3O/c1-17(2)16-19(8-11-21)23-15-14-22(13-10-20(23)24)12-9-18-6-4-3-5-7-18/h3-7,17,19H,8-10,12-16H2,1-2H3/t19-/m1/s1.
What are the key properties of (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile?
(3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile has a molecular weight of 327.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]hexanenitrile is sourced from PubChem (CID 24761233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).