benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H25ClFNO4 — CID 126597205

IUPACbenzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C27H25ClFNO4/c1-2-33-26(31)15-20-9-8-19(14-24(20)28)21-10-11-25(29)22-12-13-30(16-23(21)22)27(32)34-17-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3
InChIKeyIBOYBDLWCJPXEE-UHFFFAOYSA-N
MW481.95 g/mol
LogP5.95
Rot. Bonds6

About benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 126597205) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID126597205
Molecular FormulaC27H25ClFNO4
Molecular Weight481.95 g/mol
Exact Mass481.15
IUPAC Namebenzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1Cl
InChIInChI=1S/C27H25ClFNO4/c1-2-33-26(31)15-20-9-8-19(14-24(20)28)21-10-11-25(29)22-12-13-30(16-23(21)22)27(32)34-17-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3
InChIKeyIBOYBDLWCJPXEE-UHFFFAOYSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791
ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
CID 126597252
ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 25013883
benzyl 3-(4-chlorophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 11507904
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
ethyl 8-fluoro-5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141197327

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 126597205) is benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1Cl.
What is the InChIKey of benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IBOYBDLWCJPXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c1-2-33-26(31)15-20-9-8-19(14-24(20)28)21-10-11-25(29)22-12-13-30(16-23(21)22)27(32)34-17-18-6-4-3-5-7-18/h3-11,14H,2,12-13,15-17H2,1H3.
What are the key properties of benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 481.95 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 126597205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).