N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

C20H26ClN5O2 — CID 112820040

IUPACN-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H26ClN5O2/c21-17-5-4-16(13-22)18(12-17)23-19(27)14-24-6-3-7-25(11-10-24)15-20(28)26-8-1-2-9-26/h4-5,12H,1-3,6-11,14-15H2,(H,23,27)
InChIKeyPKZHJNMFBOROGO-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.78
Rot. Bonds5

About N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 112820040) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
PubChem CID112820040
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H26ClN5O2/c21-17-5-4-16(13-22)18(12-17)23-19(27)14-24-6-3-7-25(11-10-24)15-20(28)26-8-1-2-9-26/h4-5,12H,1-3,6-11,14-15H2,(H,23,27)
InChIKeyPKZHJNMFBOROGO-UHFFFAOYSA-N
XLogP1.78
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide (CID 112820040) is N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)CN1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is PKZHJNMFBOROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c21-17-5-4-16(13-22)18(12-17)23-19(27)14-24-6-3-7-25(11-10-24)15-20(28)26-8-1-2-9-26/h4-5,12H,1-3,6-11,14-15H2,(H,23,27).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 403.91 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 112820040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).