[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C24H25FN4O3 — CID 46651776

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H25FN4O3/c1-27-16-20(23(26-27)17-3-8-21-22(15-17)32-14-2-13-31-21)24(30)29-11-9-28(10-12-29)19-6-4-18(25)5-7-19/h3-8,15-16H,2,9-14H2,1H3
InChIKeyXPKVSFPLYJHPIG-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.35
Rot. Bonds3

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 46651776) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID46651776
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C24H25FN4O3/c1-27-16-20(23(26-27)17-3-8-21-22(15-17)32-14-2-13-31-21)24(30)29-11-9-28(10-12-29)19-6-4-18(25)5-7-19/h3-8,15-16H,2,9-14H2,1H3
InChIKeyXPKVSFPLYJHPIG-UHFFFAOYSA-N
XLogP3.35
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 43046940
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110299520
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665
(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone
CID 136543794
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 46653896
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 46651776) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XPKVSFPLYJHPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-27-16-20(23(26-27)17-3-8-21-22(15-17)32-14-2-13-31-21)24(30)29-11-9-28(10-12-29)19-6-4-18(25)5-7-19/h3-8,15-16H,2,9-14H2,1H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 436.49 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46651776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).