isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C21H20N2O2 — CID 72870990

IUPACisoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cccc3cnccc13)CC2
InChIInChI=1S/C21H20N2O2/c1-25-18-6-5-15-8-11-23(12-9-16(15)13-18)21(24)20-4-2-3-17-14-22-10-7-19(17)20/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeyLWFKEXNSLFSIRY-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.48
Rot. Bonds2

About isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 72870990) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID72870990
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameisoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1ccc2c(c1)CCN(C(=O)c1cccc3cnccc13)CC2
InChIInChI=1S/C21H20N2O2/c1-25-18-6-5-15-8-11-23(12-9-16(15)13-18)21(24)20-4-2-3-17-14-22-10-7-19(17)20/h2-7,10,13-14H,8-9,11-12H2,1H3
InChIKeyLWFKEXNSLFSIRY-UHFFFAOYSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone with MolForge

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Related Compounds

(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 72933391
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-ylphenyl)methanone
CID 91789631
1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
6-methoxy-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 175712154
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 24718476
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 72870990) is isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is COc1ccc2c(c1)CCN(C(=O)c1cccc3cnccc13)CC2.
What is the InChIKey of isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is LWFKEXNSLFSIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-25-18-6-5-15-8-11-23(12-9-16(15)13-18)21(24)20-4-2-3-17-14-22-10-7-19(17)20/h2-7,10,13-14H,8-9,11-12H2,1H3.
What are the key properties of isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 72870990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).