benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H17BrFNO2 — CID 135387599

IUPACbenzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cc(Br)c(F)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17BrFNO2/c1-12-15-10-16(19)17(20)9-14(15)7-8-21(12)18(22)23-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyCEQFOGRQRHBVMX-UHFFFAOYSA-N
MW378.24 g/mol
LogP4.84
Rot. Bonds2

About benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135387599) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135387599
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Namebenzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cc(Br)c(F)cc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17BrFNO2/c1-12-15-10-16(19)17(20)9-14(15)7-8-21(12)18(22)23-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3
InChIKeyCEQFOGRQRHBVMX-UHFFFAOYSA-N
XLogP4.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135387599) is benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1c2cc(Br)c(F)cc2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CEQFOGRQRHBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-12-15-10-16(19)17(20)9-14(15)7-8-21(12)18(22)23-11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3.
What are the key properties of benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 378.24 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135387599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).