1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C27H30FN3O4 — CID 158665896

IUPAC1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)ccc2C1C(=O)Cc1ccc(C(C)(C)c2nnc(C)o2)c(F)c1
InChIInChI=1S/C27H30FN3O4/c1-6-24(33)31-12-11-18-15-19(34-5)8-9-20(18)25(31)23(32)14-17-7-10-21(22(28)13-17)27(3,4)26-30-29-16(2)35-26/h7-10,13,15,25H,6,11-12,14H2,1-5H3
InChIKeyIDIRBVXJLXWWIU-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.50
Rot. Bonds7

About 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 158665896) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID158665896
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(OC)ccc2C1C(=O)Cc1ccc(C(C)(C)c2nnc(C)o2)c(F)c1
InChIInChI=1S/C27H30FN3O4/c1-6-24(33)31-12-11-18-15-19(34-5)8-9-20(18)25(31)23(32)14-17-7-10-21(22(28)13-17)27(3,4)26-30-29-16(2)35-26/h7-10,13,15,25H,6,11-12,14H2,1-5H3
InChIKeyIDIRBVXJLXWWIU-UHFFFAOYSA-N
XLogP4.50
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 158665896) is 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCC(=O)N1CCc2cc(OC)ccc2C1C(=O)Cc1ccc(C(C)(C)c2nnc(C)o2)c(F)c1.
What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is IDIRBVXJLXWWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-6-24(33)31-12-11-18-15-19(34-5)8-9-20(18)25(31)23(32)14-17-7-10-21(22(28)13-17)27(3,4)26-30-29-16(2)35-26/h7-10,13,15,25H,6,11-12,14H2,1-5H3.
What are the key properties of 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 479.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-fluoro-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 158665896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).