(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone

C18H25NO4 — CID 166267304

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)C1(CO)CCC1)CC2
InChIInChI=1S/C18H25NO4/c1-22-15-10-13-4-8-19(9-5-14(13)11-16(15)23-2)17(21)18(12-20)6-3-7-18/h10-11,20H,3-9,12H2,1-2H3
InChIKeyKNDHXBKOCNYRQB-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.79
Rot. Bonds4

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone (PubChem CID 166267304) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone
PubChem CID166267304
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)C1(CO)CCC1)CC2
InChIInChI=1S/C18H25NO4/c1-22-15-10-13-4-8-19(9-5-14(13)11-16(15)23-2)17(21)18(12-20)6-3-7-18/h10-11,20H,3-9,12H2,1-2H3
InChIKeyKNDHXBKOCNYRQB-UHFFFAOYSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone with MolForge

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120617142
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9360125
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone (CID 166267304) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone is COc1cc2c(cc1OC)CCN(C(=O)C1(CO)CCC1)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone?
The InChIKey is KNDHXBKOCNYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-15-10-13-4-8-19(9-5-14(13)11-16(15)23-2)17(21)18(12-20)6-3-7-18/h10-11,20H,3-9,12H2,1-2H3.
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone has a molecular weight of 319.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[1-(hydroxymethyl)cyclobutyl]methanone is sourced from PubChem (CID 166267304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).