tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H36FNO4 — CID 163242272

IUPACtert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(C)c1cc(-c2c(OC)ccc3c2CCN(C(=O)OC(C)(C)C)[C@@H]3C)cc(F)c1OCc1ccccc1
InChIInChI=1S/C32H36FNO4/c1-20(2)26-17-23(18-27(33)30(26)37-19-22-11-9-8-10-12-22)29-25-15-16-34(31(35)38-32(4,5)6)21(3)24(25)13-14-28(29)36-7/h8-14,17-18,21H,1,15-16,19H2,2-7H3/t21-/m1/s1
InChIKeyVQPBPOUZRXVFTD-OAQYLSRUSA-N
MW517.64 g/mol
LogP7.97
Rot. Bonds6

About tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 163242272) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID163242272
Molecular FormulaC32H36FNO4
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Nametert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(C)c1cc(-c2c(OC)ccc3c2CCN(C(=O)OC(C)(C)C)[C@@H]3C)cc(F)c1OCc1ccccc1
InChIInChI=1S/C32H36FNO4/c1-20(2)26-17-23(18-27(33)30(26)37-19-22-11-9-8-10-12-22)29-25-15-16-34(31(35)38-32(4,5)6)21(3)24(25)13-14-28(29)36-7/h8-14,17-18,21H,1,15-16,19H2,2-7H3/t21-/m1/s1
InChIKeyVQPBPOUZRXVFTD-OAQYLSRUSA-N
XLogP7.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 163242272) is tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(C)c1cc(-c2c(OC)ccc3c2CCN(C(=O)OC(C)(C)C)[C@@H]3C)cc(F)c1OCc1ccccc1.
What is the InChIKey of tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VQPBPOUZRXVFTD-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-20(2)26-17-23(18-27(33)30(26)37-19-22-11-9-8-10-12-22)29-25-15-16-34(31(35)38-32(4,5)6)21(3)24(25)13-14-28(29)36-7/h8-14,17-18,21H,1,15-16,19H2,2-7H3/t21-/m1/s1.
What are the key properties of tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 517.64 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-5-(3-fluoro-4-phenylmethoxy-5-prop-1-en-2-ylphenyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 163242272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).