(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C20H22N4O3 — CID 136545668

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cn3nccc3nc1C)CC2
InChIInChI=1S/C20H22N4O3/c1-13-16(12-24-19(22-13)4-7-21-24)20(25)23-8-5-14-10-17(26-2)18(27-3)11-15(14)6-9-23/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyLKGOMVLGZVLBLF-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.30
Rot. Bonds3

About (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 136545668) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID136545668
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cn3nccc3nc1C)CC2
InChIInChI=1S/C20H22N4O3/c1-13-16(12-24-19(22-13)4-7-21-24)20(25)23-8-5-14-10-17(26-2)18(27-3)11-15(14)6-9-23/h4,7,10-12H,5-6,8-9H2,1-3H3
InChIKeyLKGOMVLGZVLBLF-UHFFFAOYSA-N
XLogP2.30
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 50965530
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
CID 56819364
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56819367
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 38446939
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-indazol-7-yl)methanone
CID 38448028
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylpyrazolo[1,5-b]pyridazin-3-yl)methanone
CID 138807154
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 136545668) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1cn3nccc3nc1C)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is LKGOMVLGZVLBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-16(12-24-19(22-13)4-7-21-24)20(25)23-8-5-14-10-17(26-2)18(27-3)11-15(14)6-9-23/h4,7,10-12H,5-6,8-9H2,1-3H3.
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 366.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 136545668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).