1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone

C21H30F2N4O5 — CID 55470385

IUPAC1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H30F2N4O5/c1-31-18-12-16(17(27(29)30)13-19(18)32-21(22)23)14-24-8-10-25(11-9-24)15-20(28)26-6-4-2-3-5-7-26/h12-13,21H,2-11,14-15H2,1H3
InChIKeyKTUAYTFHPQRFSF-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.72
Rot. Bonds8

About 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 55470385) has the molecular formula C21H30F2N4O5 and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
PubChem CID55470385
Molecular FormulaC21H30F2N4O5
Molecular Weight456.49 g/mol
Exact Mass456.22
IUPAC Name1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(CN2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H30F2N4O5/c1-31-18-12-16(17(27(29)30)13-19(18)32-21(22)23)14-24-8-10-25(11-9-24)15-20(28)26-6-4-2-3-5-7-26/h12-13,21H,2-11,14-15H2,1H3
InChIKeyKTUAYTFHPQRFSF-UHFFFAOYSA-N
XLogP2.72
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31694598
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671530
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 112839735
(2S)-1-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-2-methyl-2,3-dihydroindole
CID 34598561
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538742

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone (CID 55470385) is 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone is COc1cc(CN2CCN(CC(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KTUAYTFHPQRFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O5/c1-31-18-12-16(17(27(29)30)13-19(18)32-21(22)23)14-24-8-10-25(11-9-24)15-20(28)26-6-4-2-3-5-7-26/h12-13,21H,2-11,14-15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 456.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55470385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).