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

C20H15FN4O3 — CID 43815415

IUPACN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccccc1F)OCO3
InChIInChI=1S/C20H15FN4O3/c21-15-4-2-1-3-14(15)20(26)24-6-5-23-19-13(10-22)7-12-8-17-18(28-11-27-17)9-16(12)25-19/h1-4,7-9H,5-6,11H2,(H,23,25)(H,24,26)
InChIKeyGRRCPGJMLXVZJO-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.82
Rot. Bonds5

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

N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide (PubChem CID 43815415) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide
PubChem CID43815415
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC NameN-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccccc1F)OCO3
InChIInChI=1S/C20H15FN4O3/c21-15-4-2-1-3-14(15)20(26)24-6-5-23-19-13(10-22)7-12-8-17-18(28-11-27-17)9-16(12)25-19/h1-4,7-9H,5-6,11H2,(H,23,25)(H,24,26)
InChIKeyGRRCPGJMLXVZJO-UHFFFAOYSA-N
XLogP2.82
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.82
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-fluorobenzamide?
The IUPAC name of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide (CID 43815415) is N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide is N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccccc1F)OCO3.
What is the InChIKey of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide?
The InChIKey is GRRCPGJMLXVZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-15-4-2-1-3-14(15)20(26)24-6-5-23-19-13(10-22)7-12-8-17-18(28-11-27-17)9-16(12)25-19/h1-4,7-9H,5-6,11H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide?
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide has a molecular weight of 378.36 g/mol, XLogP of 2.82, 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-fluorobenzamide is sourced from PubChem (CID 43815415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).