[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

C18H22FN3O5 — CID 155724475

IUPAC[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCCNC(=O)CN1CCc2cc(OC/C(=C\F)CNC(=O)O)ccc2C1=O
InChIInChI=1S/C18H22FN3O5/c1-2-20-16(23)10-22-6-5-13-7-14(3-4-15(13)17(22)24)27-11-12(8-19)9-21-18(25)26/h3-4,7-8,21H,2,5-6,9-11H2,1H3,(H,20,23)(H,25,26)/b12-8-
InChIKeyNZIATUSPUYXGNJ-WQLSENKSSA-N
MW379.39 g/mol
LogP1.32
Rot. Bonds8

About [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid

[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 155724475) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID155724475
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Name[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCCNC(=O)CN1CCc2cc(OC/C(=C\F)CNC(=O)O)ccc2C1=O
InChIInChI=1S/C18H22FN3O5/c1-2-20-16(23)10-22-6-5-13-7-14(3-4-15(13)17(22)24)27-11-12(8-19)9-21-18(25)26/h3-4,7-8,21H,2,5-6,9-11H2,1H3,(H,20,23)(H,25,26)/b12-8-
InChIKeyNZIATUSPUYXGNJ-WQLSENKSSA-N
XLogP1.32
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid (CID 155724475) is [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is CCNC(=O)CN1CCc2cc(OC/C(=C\F)CNC(=O)O)ccc2C1=O.
What is the InChIKey of [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is NZIATUSPUYXGNJ-WQLSENKSSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-2-20-16(23)10-22-6-5-13-7-14(3-4-15(13)17(22)24)27-11-12(8-19)9-21-18(25)26/h3-4,7-8,21H,2,5-6,9-11H2,1H3,(H,20,23)(H,25,26)/b12-8-.
What are the key properties of [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid?
[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 379.39 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 155724475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).