3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone

C19H17NO2 — CID 49014027

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cccc2cc(C(=O)N3CCc4ccccc4C3)oc12
InChIInChI=1S/C19H17NO2/c1-13-5-4-8-15-11-17(22-18(13)15)19(21)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3
InChIKeyDDCMUDPZDFKTDP-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.94
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone (PubChem CID 49014027) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
PubChem CID49014027
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cccc2cc(C(=O)N3CCc4ccccc4C3)oc12
InChIInChI=1S/C19H17NO2/c1-13-5-4-8-15-11-17(22-18(13)15)19(21)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3
InChIKeyDDCMUDPZDFKTDP-UHFFFAOYSA-N
XLogP3.94
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(dimethylamino)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 56861916
(5-chloro-1-benzofuran-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 27659688
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylfuran-2-yl)methanone
CID 110852371
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
1-(3-chlorophenyl)-4-(7-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
CID 70785542
[4-(4-methoxyphenyl)piperazin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 48981638
[3-(methylamino)piperidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119492910
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 79933620
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone (CID 49014027) is 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone is Cc1cccc2cc(C(=O)N3CCc4ccccc4C3)oc12.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is DDCMUDPZDFKTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13-5-4-8-15-11-17(22-18(13)15)19(21)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 49014027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).