[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone

C22H22FN3O3 — CID 53186234

IUPAC[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(-c2cc3n(n2)CCCN(C(=O)c2ccccc2F)C3)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-9-8-15(12-21(20)29-2)19-13-16-14-25(10-5-11-26(16)24-19)22(27)17-6-3-4-7-18(17)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyVBESVQCPTJTJNA-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.75
Rot. Bonds4

About [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone

[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone (PubChem CID 53186234) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone
PubChem CID53186234
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(-c2cc3n(n2)CCCN(C(=O)c2ccccc2F)C3)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-9-8-15(12-21(20)29-2)19-13-16-14-25(10-5-11-26(16)24-19)22(27)17-6-3-4-7-18(17)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyVBESVQCPTJTJNA-UHFFFAOYSA-N
XLogP3.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186333
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186359
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
(1-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279
(2-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 57387630
4-[[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-N,N-dimethylaniline
CID 53186393
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone
CID 53165100
[4-(2-fluorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134800061
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone (CID 53186234) is [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone is COc1ccc(-c2cc3n(n2)CCCN(C(=O)c2ccccc2F)C3)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone?
The InChIKey is VBESVQCPTJTJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-28-20-9-8-15(12-21(20)29-2)19-13-16-14-25(10-5-11-26(16)24-19)22(27)17-6-3-4-7-18(17)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone?
[2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone has a molecular weight of 395.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 53186234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).