1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone

C21H27N3O3 — CID 154566913

IUPAC1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)COCC1CCCO1)CC2
InChIInChI=1S/C21H27N3O3/c1-23-19-10-12-24(20(25)15-26-14-17-8-5-13-27-17)11-9-18(19)21(22-23)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyFIUVOHKNIDJYQW-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.21
Rot. Bonds5

About 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone

1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone (PubChem CID 154566913) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
PubChem CID154566913
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)COCC1CCCO1)CC2
InChIInChI=1S/C21H27N3O3/c1-23-19-10-12-24(20(25)15-26-14-17-8-5-13-27-17)11-9-18(19)21(22-23)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
InChIKeyFIUVOHKNIDJYQW-UHFFFAOYSA-N
XLogP2.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930
2-(oxolan-2-ylmethoxy)-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 70718982
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
4-ethyl-2-methyl-5-[1-[2-(oxan-2-ylmethoxy)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 56710278
2-(oxan-2-ylmethoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70729669
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 96573319
5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 154571590

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone?
The IUPAC name of 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone (CID 154566913) is 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone.
What is the SMILES notation for 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone?
The canonical SMILES for 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)COCC1CCCO1)CC2.
What is the InChIKey of 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone?
The InChIKey is FIUVOHKNIDJYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-23-19-10-12-24(20(25)15-26-14-17-8-5-13-27-17)11-9-18(19)21(22-23)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3.
What are the key properties of 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone?
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone is sourced from PubChem (CID 154566913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).