N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide

C21H23ClFN3O4 — CID 86766190

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H23ClFN3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-15-3-4-17(23)16(22)9-15/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
InChIKeyDWXDDSZCESAIEE-UHFFFAOYSA-N
MW435.88 g/mol
LogP2.61
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (PubChem CID 86766190) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
PubChem CID86766190
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H23ClFN3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-15-3-4-17(23)16(22)9-15/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
InChIKeyDWXDDSZCESAIEE-UHFFFAOYSA-N
XLogP2.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (CID 86766190) is N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is DWXDDSZCESAIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-15-3-4-17(23)16(22)9-15/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 435.88 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 86766190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).