(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

C20H18ClNO3 — CID 70724076

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2c(C)c(C(=O)N3CCc4c(Cl)cccc4C3)oc2c1
InChIInChI=1S/C20H18ClNO3/c1-12-15-7-6-14(24-2)10-18(15)25-19(12)20(23)22-9-8-16-13(11-22)4-3-5-17(16)21/h3-7,10H,8-9,11H2,1-2H3
InChIKeyNNYHCIMBJDDDRR-UHFFFAOYSA-N
MW355.82 g/mol
LogP4.60
Rot. Bonds2

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 70724076) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
PubChem CID70724076
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
SMILESCOc1ccc2c(C)c(C(=O)N3CCc4c(Cl)cccc4C3)oc2c1
InChIInChI=1S/C20H18ClNO3/c1-12-15-7-6-14(24-2)10-18(15)25-19(12)20(23)22-9-8-16-13(11-22)4-3-5-17(16)21/h3-7,10H,8-9,11H2,1-2H3
InChIKeyNNYHCIMBJDDDRR-UHFFFAOYSA-N
XLogP4.60
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51318737
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70754964
[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97123907
(6-methoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70738903
(3,4-dichlorophenyl)-[1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]methanone
CID 55956890
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
CID 97155685
(3,6-dimethyl-1-benzofuran-2-yl)-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 97122316
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 154910933
N-(3-fluorophenyl)-8-methoxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxamide
CID 4288481
(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone (CID 70724076) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is COc1ccc2c(C)c(C(=O)N3CCc4c(Cl)cccc4C3)oc2c1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is NNYHCIMBJDDDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-12-15-7-6-14(24-2)10-18(15)25-19(12)20(23)22-9-8-16-13(11-22)4-3-5-17(16)21/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 355.82 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 70724076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).