1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone

C19H25FN4O2 — CID 124815563

IUPAC1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1cc(F)ccc1CC(=O)N1Cc2ccnn2C[C@H](CN(C)C)C1
InChIInChI=1S/C19H25FN4O2/c1-22(2)10-14-11-23(13-17-6-7-21-24(17)12-14)19(25)8-15-4-5-16(20)9-18(15)26-3/h4-7,9,14H,8,10-13H2,1-3H3/t14-/m1/s1
InChIKeyIJUIIYKYNSPWCY-CQSZACIVSA-N
MW360.43 g/mol
LogP1.79
Rot. Bonds5

About 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone

1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone (PubChem CID 124815563) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
PubChem CID124815563
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1cc(F)ccc1CC(=O)N1Cc2ccnn2C[C@H](CN(C)C)C1
InChIInChI=1S/C19H25FN4O2/c1-22(2)10-14-11-23(13-17-6-7-21-24(17)12-14)19(25)8-15-4-5-16(20)9-18(15)26-3/h4-7,9,14H,8,10-13H2,1-3H3/t14-/m1/s1
InChIKeyIJUIIYKYNSPWCY-CQSZACIVSA-N
XLogP1.79
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-[(7S)-5-[2-(4-fluoro-2-methoxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-methylacetamide
CID 124799431
[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 124813877
[7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155827476
2-(4-fluoro-2-methoxyphenyl)-1-[(8R)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124915542
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131660498
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97363292
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
2-[(7R)-5-[(3,5-dimethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylethanamine
CID 124819212
1-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 124799575
1-benzofuran-2-yl-[(7S)-7-[2-(dimethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124815305

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone (CID 124815563) is 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone is COc1cc(F)ccc1CC(=O)N1Cc2ccnn2C[C@H](CN(C)C)C1.
What is the InChIKey of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is IJUIIYKYNSPWCY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-22(2)10-14-11-23(13-17-6-7-21-24(17)12-14)19(25)8-15-4-5-16(20)9-18(15)26-3/h4-7,9,14H,8,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone?
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 360.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 124815563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).