phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate

C28H30FNO3 — CID 58493398

IUPACphenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC[C@H](C)N1CCc2c(c(F)c(C)c(C(=O)Oc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C28H30FNO3/c1-4-19(2)30-16-15-23-24(17-30)26(29)20(3)25(28(31)33-22-13-9-6-10-14-22)27(23)32-18-21-11-7-5-8-12-21/h5-14,19H,4,15-18H2,1-3H3/t19-/m0/s1
InChIKeyKHSGLPODUCLUJD-IBGZPJMESA-N
MW447.55 g/mol
LogP6.09
Rot. Bonds7

About phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate

phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 58493398) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID58493398
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Namephenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCC[C@H](C)N1CCc2c(c(F)c(C)c(C(=O)Oc3ccccc3)c2OCc2ccccc2)C1
InChIInChI=1S/C28H30FNO3/c1-4-19(2)30-16-15-23-24(17-30)26(29)20(3)25(28(31)33-22-13-9-6-10-14-22)27(23)32-18-21-11-7-5-8-12-21/h5-14,19H,4,15-18H2,1-3H3/t19-/m0/s1
InChIKeyKHSGLPODUCLUJD-IBGZPJMESA-N
XLogP6.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate with MolForge

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Related Compounds

phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 58493398) is phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate is CC[C@H](C)N1CCc2c(c(F)c(C)c(C(=O)Oc3ccccc3)c2OCc2ccccc2)C1.
What is the InChIKey of phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is KHSGLPODUCLUJD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30FNO3/c1-4-19(2)30-16-15-23-24(17-30)26(29)20(3)25(28(31)33-22-13-9-6-10-14-22)27(23)32-18-21-11-7-5-8-12-21/h5-14,19H,4,15-18H2,1-3H3/t19-/m0/s1.
What are the key properties of phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate?
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 58493398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).