[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C20H25ClN4O3 — CID 138383559

IUPAC[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H25ClN4O3/c1-14-16(19(21)23(2)22-14)13-24-6-3-7-25(9-8-24)20(26)15-4-5-17-18(12-15)28-11-10-27-17/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyHNTIXBJTLVYQRF-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.50
Rot. Bonds3

About [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 138383559) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID138383559
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H25ClN4O3/c1-14-16(19(21)23(2)22-14)13-24-6-3-7-25(9-8-24)20(26)15-4-5-17-18(12-15)28-11-10-27-17/h4-5,12H,3,6-11,13H2,1-2H3
InChIKeyHNTIXBJTLVYQRF-UHFFFAOYSA-N
XLogP2.50
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 137334243
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 138383559) is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is HNTIXBJTLVYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-16(19(21)23(2)22-14)13-24-6-3-7-25(9-8-24)20(26)15-4-5-17-18(12-15)28-11-10-27-17/h4-5,12H,3,6-11,13H2,1-2H3.
What are the key properties of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 404.90 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 138383559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).