benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H19F2NO3 — CID 118387597

IUPACbenzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(F)ccc1O
InChIInChI=1S/C23H19F2NO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2
InChIKeyKCGASECNDNFKIV-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.95
Rot. Bonds3

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

benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118387597) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118387597
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Namebenzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(F)ccc1O
InChIInChI=1S/C23H19F2NO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2
InChIKeyKCGASECNDNFKIV-UHFFFAOYSA-N
XLogP4.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.95
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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Related Compounds

benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387329
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
CID 174684939
5-bromo-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 156702328
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 2-(3-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxylate;benzyl 2-(3-fluorophenyl)-4-oxopiperidine-1-carboxylate
CID 159080814
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307

Frequently Asked Questions

What is the IUPAC name of benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118387597) is benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCc1ccccc1)N1CCc2c(F)cccc2C1c1cc(F)ccc1O.
What is the InChIKey of benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KCGASECNDNFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c24-16-9-10-21(27)19(13-16)22-18-7-4-8-20(25)17(18)11-12-26(22)23(28)29-14-15-5-2-1-3-6-15/h1-10,13,22,27H,11-12,14H2.
What are the key properties of benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-fluoro-1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118387597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).