7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

C24H25NO — CID 1235697

IUPAC7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C24H25NO/c1-24(2,3)20-12-11-18-13-14-25(23(26)22(18)15-20)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-12,15H,13-14,16H2,1-3H3
InChIKeyYFTMFIXHMXJGFS-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.34
Rot. Bonds2

About 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one

7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 1235697) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID1235697
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(Cc1cccc3ccccc13)CC2
InChIInChI=1S/C24H25NO/c1-24(2,3)20-12-11-18-13-14-25(23(26)22(18)15-20)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-12,15H,13-14,16H2,1-3H3
InChIKeyYFTMFIXHMXJGFS-UHFFFAOYSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 1235697) is 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1cccc3ccccc13)CC2.
What is the InChIKey of 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is YFTMFIXHMXJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO/c1-24(2,3)20-12-11-18-13-14-25(23(26)22(18)15-20)16-19-9-6-8-17-7-4-5-10-21(17)19/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one?
7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 343.47 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(naphthalen-1-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 1235697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).