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

C16H19N3O3 — CID 56819364

IUPAC(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccn[nH]1)CC2
InChIInChI=1S/C16H19N3O3/c1-21-14-9-11-4-7-19(16(20)13-3-6-17-18-13)8-5-12(11)10-15(14)22-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyIPVBQUKYUXCCST-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.67
Rot. Bonds3

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

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone (PubChem CID 56819364) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
PubChem CID56819364
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)c1ccn[nH]1)CC2
InChIInChI=1S/C16H19N3O3/c1-21-14-9-11-4-7-19(16(20)13-3-6-17-18-13)8-5-12(11)10-15(14)22-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18)
InChIKeyIPVBQUKYUXCCST-UHFFFAOYSA-N
XLogP1.67
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 127777972
(6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(1H-pyrazol-5-yl)methanone
CID 86286576
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70709938
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 136545668
(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)-(1H-indol-2-yl)methanone
CID 27515136
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 166004921
(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)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-3-ylmethanone
CID 110855244

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone?
The IUPAC name of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone (CID 56819364) is (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone is COc1cc2c(cc1OC)CCN(C(=O)c1ccn[nH]1)CC2.
What is the InChIKey of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone?
The InChIKey is IPVBQUKYUXCCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-21-14-9-11-4-7-19(16(20)13-3-6-17-18-13)8-5-12(11)10-15(14)22-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of (7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone?
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(1H-pyrazol-5-yl)methanone has a molecular weight of 301.35 g/mol, XLogP of 1.67, 3 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)-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 56819364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).