N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

C20H20F2N2O3 — CID 4892618

IUPACN-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N2O3/c21-15-3-1-4-16(22)20(15)23-19(25)12-24-6-5-13-9-17-18(10-14(13)11-24)27-8-2-7-26-17/h1,3-4,9-10H,2,5-8,11-12H2,(H,23,25)
InChIKeyWZQOFGPNMQYPSI-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.12
Rot. Bonds3

About N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (PubChem CID 4892618) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
PubChem CID4892618
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1c(F)cccc1F
InChIInChI=1S/C20H20F2N2O3/c21-15-3-1-4-16(22)20(15)23-19(25)12-24-6-5-13-9-17-18(10-14(13)11-24)27-8-2-7-26-17/h1,3-4,9-10H,2,5-8,11-12H2,(H,23,25)
InChIKeyWZQOFGPNMQYPSI-UHFFFAOYSA-N
XLogP3.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (CID 4892618) is N-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The InChIKey is WZQOFGPNMQYPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-3-1-4-16(22)20(15)23-19(25)12-24-6-5-13-9-17-18(10-14(13)11-24)27-8-2-7-26-17/h1,3-4,9-10H,2,5-8,11-12H2,(H,23,25).
What are the key properties of N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide has a molecular weight of 374.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is sourced from PubChem (CID 4892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).