7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one

C16H23NO — CID 82130562

IUPAC7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCC1CNC(=O)c2cc(C(C)CC)ccc21
InChIInChI=1S/C16H23NO/c1-4-6-13-10-17-16(18)15-9-12(11(3)5-2)7-8-14(13)15/h7-9,11,13H,4-6,10H2,1-3H3,(H,17,18)
InChIKeyXNEGHFGXLVVDTM-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.83
Rot. Bonds4

About 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one

7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 82130562) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID82130562
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCCC1CNC(=O)c2cc(C(C)CC)ccc21
InChIInChI=1S/C16H23NO/c1-4-6-13-10-17-16(18)15-9-12(11(3)5-2)7-8-14(13)15/h7-9,11,13H,4-6,10H2,1-3H3,(H,17,18)
InChIKeyXNEGHFGXLVVDTM-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one (CID 82130562) is 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one is CCCC1CNC(=O)c2cc(C(C)CC)ccc21.
What is the InChIKey of 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XNEGHFGXLVVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-6-13-10-17-16(18)15-9-12(11(3)5-2)7-8-14(13)15/h7-9,11,13H,4-6,10H2,1-3H3,(H,17,18).
What are the key properties of 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one?
7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-4-propyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 82130562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).