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

C19H26FIN2O3 — CID 67515563

IUPACtert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3I)CC1
InChIInChI=1S/C19H26FIN2O3/c1-19(2,3)26-18(24)23-9-7-22(8-10-23)12-16-13-4-5-15(20)17(21)14(13)6-11-25-16/h4-5,16H,6-12H2,1-3H3
InChIKeyHUFIHTNWRDSSDH-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.60
Rot. Bonds2

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

tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 67515563) has the molecular formula C19H26FIN2O3 and a molecular weight of 476.33 g/mol. Its IUPAC name is tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
PubChem CID67515563
Molecular FormulaC19H26FIN2O3
Molecular Weight476.33 g/mol
Exact Mass476.10
IUPAC Nametert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3I)CC1
InChIInChI=1S/C19H26FIN2O3/c1-19(2,3)26-18(24)23-9-7-22(8-10-23)12-16-13-4-5-15(20)17(21)14(13)6-11-25-16/h4-5,16H,6-12H2,1-3H3
InChIKeyHUFIHTNWRDSSDH-UHFFFAOYSA-N
XLogP3.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate (CID 67515563) is tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2OCCc3c2ccc(F)c3I)CC1.
What is the InChIKey of tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HUFIHTNWRDSSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FIN2O3/c1-19(2,3)26-18(24)23-9-7-22(8-10-23)12-16-13-4-5-15(20)17(21)14(13)6-11-25-16/h4-5,16H,6-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 476.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-fluoro-5-iodo-3,4-dihydro-1H-isochromen-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67515563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).