N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

C21H20ClN3O3 — CID 4897544

IUPACN-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C21H20ClN3O3/c22-17-3-2-15(11-23)18(10-17)24-21(26)13-25-5-4-14-8-19-20(9-16(14)12-25)28-7-1-6-27-19/h2-3,8-10H,1,4-7,12-13H2,(H,24,26)
InChIKeyCUGVLKJNILOWGH-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.37
Rot. Bonds3

About N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (PubChem CID 4897544) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
PubChem CID4897544
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C21H20ClN3O3/c22-17-3-2-15(11-23)18(10-17)24-21(26)13-25-5-4-14-8-19-20(9-16(14)12-25)28-7-1-6-27-19/h2-3,8-10H,1,4-7,12-13H2,(H,24,26)
InChIKeyCUGVLKJNILOWGH-UHFFFAOYSA-N
XLogP3.37
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.37
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-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (CID 4897544) is N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The InChIKey is CUGVLKJNILOWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-3-2-15(11-23)18(10-17)24-21(26)13-25-5-4-14-8-19-20(9-16(14)12-25)28-7-1-6-27-19/h2-3,8-10H,1,4-7,12-13H2,(H,24,26).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.37, 3 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-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is sourced from PubChem (CID 4897544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).