tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H21ClFNO3 — CID 118387308

IUPACtert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C20H21ClFNO3/c1-20(2,3)26-19(25)23-10-9-13-14(5-4-6-16(13)22)18(23)15-11-12(21)7-8-17(15)24/h4-8,11,18,24H,9-10H2,1-3H3
InChIKeyDHBNZAHXLCKKKA-UHFFFAOYSA-N
MW377.84 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387308) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387308
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Nametert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O
InChIInChI=1S/C20H21ClFNO3/c1-20(2,3)26-19(25)23-10-9-13-14(5-4-6-16(13)22)18(23)15-11-12(21)7-8-17(15)24/h4-8,11,18,24H,9-10H2,1-3H3
InChIKeyDHBNZAHXLCKKKA-UHFFFAOYSA-N
XLogP5.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387308) is tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(F)cccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DHBNZAHXLCKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-20(2,3)26-19(25)23-10-9-13-14(5-4-6-16(13)22)18(23)15-11-12(21)7-8-17(15)24/h4-8,11,18,24H,9-10H2,1-3H3.
What are the key properties of tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.84 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).