tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate

C20H26FN3O3 — CID 67518235

IUPACtert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-9-7-23(8-10-24)13-18-15-4-5-17(21)16(12-22)14(15)6-11-26-18/h4-5,18H,6-11,13H2,1-3H3
InChIKeyNJMDJCGBCLBNDW-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 67518235) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
PubChem CID67518235
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-9-7-23(8-10-24)13-18-15-4-5-17(21)16(12-22)14(15)6-11-26-18/h4-5,18H,6-11,13H2,1-3H3
InChIKeyNJMDJCGBCLBNDW-UHFFFAOYSA-N
XLogP2.86
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate 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 tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate (CID 67518235) is tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3C#N)CC1.
What is the InChIKey of tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NJMDJCGBCLBNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-9-7-23(8-10-24)13-18-15-4-5-17(21)16(12-22)14(15)6-11-26-18/h4-5,18H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-cyano-6-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67518235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).