[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C20H19ClFN3O5 — CID 55371397

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H19ClFN3O5/c21-15-2-1-3-16(22)14(15)12-23-4-6-24(7-5-23)20(26)13-10-18-19(30-9-8-29-18)11-17(13)25(27)28/h1-3,10-11H,4-9,12H2
InChIKeyDSMTYAPIMQWAKA-UHFFFAOYSA-N
MW435.84 g/mol
LogP3.12
Rot. Bonds4

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 55371397) has the molecular formula C20H19ClFN3O5 and a molecular weight of 435.84 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID55371397
Molecular FormulaC20H19ClFN3O5
Molecular Weight435.84 g/mol
Exact Mass435.10
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H19ClFN3O5/c21-15-2-1-3-16(22)14(15)12-23-4-6-24(7-5-23)20(26)13-10-18-19(30-9-8-29-18)11-17(13)25(27)28/h1-3,10-11H,4-9,12H2
InChIKeyDSMTYAPIMQWAKA-UHFFFAOYSA-N
XLogP3.12
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55882469
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55365594
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 5253616
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 155279283

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 55371397) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is DSMTYAPIMQWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5/c21-15-2-1-3-16(22)14(15)12-23-4-6-24(7-5-23)20(26)13-10-18-19(30-9-8-29-18)11-17(13)25(27)28/h1-3,10-11H,4-9,12H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 435.84 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 55371397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).