[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone

C21H17NO2 — CID 7446626

IUPAC[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2c3ccccc3C=CN2C(=O)c2ccccc2)o1
InChIInChI=1S/C21H17NO2/c1-15-11-12-19(24-15)20-18-10-6-5-7-16(18)13-14-22(20)21(23)17-8-3-2-4-9-17/h2-14,20H,1H3/t20-/m0/s1
InChIKeyHYWCIHFILDOLDR-FQEVSTJZSA-N
MW315.37 g/mol
LogP4.80
Rot. Bonds2

About [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone

[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 7446626) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID7446626
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2c3ccccc3C=CN2C(=O)c2ccccc2)o1
InChIInChI=1S/C21H17NO2/c1-15-11-12-19(24-15)20-18-10-6-5-7-16(18)13-14-22(20)21(23)17-8-3-2-4-9-17/h2-14,20H,1H3/t20-/m0/s1
InChIKeyHYWCIHFILDOLDR-FQEVSTJZSA-N
XLogP4.80
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone (CID 7446626) is [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone is Cc1ccc([C@@H]2c3ccccc3C=CN2C(=O)c2ccccc2)o1.
What is the InChIKey of [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is HYWCIHFILDOLDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17NO2/c1-15-11-12-19(24-15)20-18-10-6-5-7-16(18)13-14-22(20)21(23)17-8-3-2-4-9-17/h2-14,20H,1H3/t20-/m0/s1.
What are the key properties of [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone?
[(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 315.37 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-methylfuran-2-yl)-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 7446626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).