methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H18ClFN2O3 — CID 71807090

IUPACmethyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C19H18ClFN2O3/c1-26-19(25)23-8-7-12-5-6-14(9-13(12)11-23)22-18(24)10-15-16(20)3-2-4-17(15)21/h2-6,9H,7-8,10-11H2,1H3,(H,22,24)
InChIKeyPPZQENKAKSXVJS-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.78
Rot. Bonds3

About methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71807090) has the molecular formula C19H18ClFN2O3 and a molecular weight of 376.82 g/mol. Its IUPAC name is methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71807090
Molecular FormulaC19H18ClFN2O3
Molecular Weight376.82 g/mol
Exact Mass376.10
IUPAC Namemethyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C19H18ClFN2O3/c1-26-19(25)23-8-7-12-5-6-14(9-13(12)11-23)22-18(24)10-15-16(20)3-2-4-17(15)21/h2-6,9H,7-8,10-11H2,1H3,(H,22,24)
InChIKeyPPZQENKAKSXVJS-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71807090) is methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2C1.
What is the InChIKey of methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PPZQENKAKSXVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3/c1-26-19(25)23-8-7-12-5-6-14(9-13(12)11-23)22-18(24)10-15-16(20)3-2-4-17(15)21/h2-6,9H,7-8,10-11H2,1H3,(H,22,24).
What are the key properties of methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 376.82 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71807090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).