(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C20H20ClN3O5 — CID 26287038

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClN3O5/c21-15-12-14(13-18-19(15)29-11-3-10-28-18)20(25)23-8-6-22(7-9-23)16-4-1-2-5-17(16)24(26)27/h1-2,4-5,12-13H,3,6-11H2
InChIKeyAJGMPXNORQLZFW-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.37
Rot. Bonds3

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 26287038) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID26287038
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20ClN3O5/c21-15-12-14(13-18-19(15)29-11-3-10-28-18)20(25)23-8-6-22(7-9-23)16-4-1-2-5-17(16)24(26)27/h1-2,4-5,12-13H,3,6-11H2
InChIKeyAJGMPXNORQLZFW-UHFFFAOYSA-N
XLogP3.37
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.37
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

1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
(3,6-dichloro-2-pyridinyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26783004
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26309901
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 8891490

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 26287038) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is AJGMPXNORQLZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-15-12-14(13-18-19(15)29-11-3-10-28-18)20(25)23-8-6-22(7-9-23)16-4-1-2-5-17(16)24(26)27/h1-2,4-5,12-13H,3,6-11H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 417.85 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 26287038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).