1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

C21H29N3O3 — CID 167871605

IUPAC1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CC(C)n1nc(C)cc1C)CC2
InChIInChI=1S/C21H29N3O3/c1-14-10-15(2)24(22-14)16(3)11-21(25)23-8-6-17-12-19(26-4)20(27-5)13-18(17)7-9-23/h10,12-13,16H,6-9,11H2,1-5H3
InChIKeyNBHVYUPBPXZEAM-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.10
Rot. Bonds5

About 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 167871605) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID167871605
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCOc1cc2c(cc1OC)CCN(C(=O)CC(C)n1nc(C)cc1C)CC2
InChIInChI=1S/C21H29N3O3/c1-14-10-15(2)24(22-14)16(3)11-21(25)23-8-6-17-12-19(26-4)20(27-5)13-18(17)7-9-23/h10,12-13,16H,6-9,11H2,1-5H3
InChIKeyNBHVYUPBPXZEAM-UHFFFAOYSA-N
XLogP3.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 24790998
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
3-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 68532871
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 92602964
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 129461506
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 52897586
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55426600

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 167871605) is 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is COc1cc2c(cc1OC)CCN(C(=O)CC(C)n1nc(C)cc1C)CC2.
What is the InChIKey of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is NBHVYUPBPXZEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-10-15(2)24(22-14)16(3)11-21(25)23-8-6-17-12-19(26-4)20(27-5)13-18(17)7-9-23/h10,12-13,16H,6-9,11H2,1-5H3.
What are the key properties of 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 371.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 167871605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).