N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

C23H27FN2O2 — CID 75397973

IUPACN-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1C(C)Cc2cc(F)ccc2C1C)Cc1ccccc1
InChIInChI=1S/C23H27FN2O2/c1-16-13-20-14-21(24)9-10-22(20)17(2)26(16)23(28)11-12-25(18(3)27)15-19-7-5-4-6-8-19/h4-10,14,16-17H,11-13,15H2,1-3H3
InChIKeyHAUVBBNRMUSMCW-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.10
Rot. Bonds5

About N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide

N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (PubChem CID 75397973) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
PubChem CID75397973
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1C(C)Cc2cc(F)ccc2C1C)Cc1ccccc1
InChIInChI=1S/C23H27FN2O2/c1-16-13-20-14-21(24)9-10-22(20)17(2)26(16)23(28)11-12-25(18(3)27)15-19-7-5-4-6-8-19/h4-10,14,16-17H,11-13,15H2,1-3H3
InChIKeyHAUVBBNRMUSMCW-UHFFFAOYSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide (CID 75397973) is N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1C(C)Cc2cc(F)ccc2C1C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
The InChIKey is HAUVBBNRMUSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16-13-20-14-21(24)9-10-22(20)17(2)26(16)23(28)11-12-25(18(3)27)15-19-7-5-4-6-8-19/h4-10,14,16-17H,11-13,15H2,1-3H3.
What are the key properties of N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide?
N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide has a molecular weight of 382.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 75397973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).