tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H21BrFNO2 — CID 66787981

IUPACtert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-11-14-10-15(21)6-9-17(14)18(12-23)13-4-7-16(22)8-5-13/h4-10,18H,11-12H2,1-3H3
InChIKeyCFWLIIVLOYTSQI-UHFFFAOYSA-N
MW406.30 g/mol
LogP5.47
Rot. Bonds1

About tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66787981) has the molecular formula C20H21BrFNO2 and a molecular weight of 406.30 g/mol. Its IUPAC name is tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66787981
Molecular FormulaC20H21BrFNO2
Molecular Weight406.30 g/mol
Exact Mass405.07
IUPAC Nametert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(c2ccc(F)cc2)C1
InChIInChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-11-14-10-15(21)6-9-17(14)18(12-23)13-4-7-16(22)8-5-13/h4-10,18H,11-12H2,1-3H3
InChIKeyCFWLIIVLOYTSQI-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.30
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66787981) is tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)ccc2C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CFWLIIVLOYTSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFNO2/c1-20(2,3)25-19(24)23-11-14-10-15(21)6-9-17(14)18(12-23)13-4-7-16(22)8-5-13/h4-10,18H,11-12H2,1-3H3.
What are the key properties of tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 406.30 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-4-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66787981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).