2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile

C23H26ClN3O — CID 169022619

IUPAC2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)C(=O)c1ccc(N2CC[C@H](C)N(c3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClN3O/c1-16(2)23(28)18-4-7-20(8-5-18)26-11-10-17(3)27(13-12-26)21-9-6-19(15-25)22(24)14-21/h4-9,14,16-17H,10-13H2,1-3H3/t17-/m0/s1
InChIKeyHWAOXEHBAHVKLS-KRWDZBQOSA-N
MW395.93 g/mol
LogP5.16
Rot. Bonds4

About 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile

2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 169022619) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID169022619
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C)C(=O)c1ccc(N2CC[C@H](C)N(c3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C23H26ClN3O/c1-16(2)23(28)18-4-7-20(8-5-18)26-11-10-17(3)27(13-12-26)21-9-6-19(15-25)22(24)14-21/h4-9,14,16-17H,10-13H2,1-3H3/t17-/m0/s1
InChIKeyHWAOXEHBAHVKLS-KRWDZBQOSA-N
XLogP5.16
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile (CID 169022619) is 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile is CC(C)C(=O)c1ccc(N2CC[C@H](C)N(c3ccc(C#N)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HWAOXEHBAHVKLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-16(2)23(28)18-4-7-20(8-5-18)26-11-10-17(3)27(13-12-26)21-9-6-19(15-25)22(24)14-21/h4-9,14,16-17H,10-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile?
2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 395.93 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 169022619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).