(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C20H25N3O3 — CID 136527947

IUPAC(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cc(C3CC3)n(C)n1)CC2
InChIInChI=1S/C20H25N3O3/c1-22-17(13-4-5-13)12-16(21-22)20(24)23-8-6-14-10-18(25-2)19(26-3)11-15(14)7-9-23/h10-13H,4-9H2,1-3H3
InChIKeyZKXMTNIDBMSXHX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.56
Rot. Bonds4

About (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 136527947) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID136527947
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1cc(C3CC3)n(C)n1)CC2
InChIInChI=1S/C20H25N3O3/c1-22-17(13-4-5-13)12-16(21-22)20(24)23-8-6-14-10-18(25-2)19(26-3)11-15(14)7-9-23/h10-13H,4-9H2,1-3H3
InChIKeyZKXMTNIDBMSXHX-UHFFFAOYSA-N
XLogP2.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 136527946
(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38210528
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
N-cyclopropyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxamide
CID 109093879
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 127777972
6-cyclopropyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 122278526
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
CID 56819364
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
(6-bromopyrazolo[1,5-a]pyridin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 68801630
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56819367

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 136527947) is (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1cc(C3CC3)n(C)n1)CC2.
What is the InChIKey of (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is ZKXMTNIDBMSXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22-17(13-4-5-13)12-16(21-22)20(24)23-8-6-14-10-18(25-2)19(26-3)11-15(14)7-9-23/h10-13H,4-9H2,1-3H3.
What are the key properties of (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1-methylpyrazol-3-yl)-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 136527947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).