N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide

C20H14F2N4O3 — CID 43815539

IUPACN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1c(F)cccc1F)OCO3
InChIInChI=1S/C20H14F2N4O3/c21-13-2-1-3-14(22)18(13)20(27)25-5-4-24-19-12(9-23)6-11-7-16-17(29-10-28-16)8-15(11)26-19/h1-3,6-8H,4-5,10H2,(H,24,26)(H,25,27)
InChIKeyWPYLZPRLQCQLPT-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.96
Rot. Bonds5

About N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide (PubChem CID 43815539) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide
PubChem CID43815539
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1c(F)cccc1F)OCO3
InChIInChI=1S/C20H14F2N4O3/c21-13-2-1-3-14(22)18(13)20(27)25-5-4-24-19-12(9-23)6-11-7-16-17(29-10-28-16)8-15(11)26-19/h1-3,6-8H,4-5,10H2,(H,24,26)(H,25,27)
InChIKeyWPYLZPRLQCQLPT-UHFFFAOYSA-N
XLogP2.96
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide?
The IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide (CID 43815539) is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide is N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1c(F)cccc1F)OCO3.
What is the InChIKey of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide?
The InChIKey is WPYLZPRLQCQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c21-13-2-1-3-14(22)18(13)20(27)25-5-4-24-19-12(9-23)6-11-7-16-17(29-10-28-16)8-15(11)26-19/h1-3,6-8H,4-5,10H2,(H,24,26)(H,25,27).
What are the key properties of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide?
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide has a molecular weight of 396.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 43815539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).