[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

C21H23ClN2O5 — CID 121146575

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23ClN2O5/c1-28-19-11-17(18(24(26)27)12-20(19)29-2)21(25)23-10-4-3-5-15(13-23)14-6-8-16(22)9-7-14/h6-9,11-12,15H,3-5,10,13H2,1-2H3
InChIKeyMMLSRXRCXFNDGC-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.68
Rot. Bonds5

About [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 121146575) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID121146575
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23ClN2O5/c1-28-19-11-17(18(24(26)27)12-20(19)29-2)21(25)23-10-4-3-5-15(13-23)14-6-8-16(22)9-7-14/h6-9,11-12,15H,3-5,10,13H2,1-2H3
InChIKeyMMLSRXRCXFNDGC-UHFFFAOYSA-N
XLogP4.68
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 121146575) is [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is MMLSRXRCXFNDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-28-19-11-17(18(24(26)27)12-20(19)29-2)21(25)23-10-4-3-5-15(13-23)14-6-8-16(22)9-7-14/h6-9,11-12,15H,3-5,10,13H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 418.88 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 121146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).