1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane

C18H26FN3O3 — CID 133454425

IUPAC1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
SMILESCOc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H26FN3O3/c1-25-18-12-16(17(22(23)24)11-15(18)19)21-10-6-7-14(13-21)20-8-4-2-3-5-9-20/h11-12,14H,2-10,13H2,1H3
InChIKeyPTHIFHKFPDWEAO-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.59
Rot. Bonds4

About 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane

1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane (PubChem CID 133454425) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
PubChem CID133454425
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
SMILESCOc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H26FN3O3/c1-25-18-12-16(17(22(23)24)11-15(18)19)21-10-6-7-14(13-21)20-8-4-2-3-5-9-20/h11-12,14H,2-10,13H2,1H3
InChIKeyPTHIFHKFPDWEAO-UHFFFAOYSA-N
XLogP3.59
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.59
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

1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-(1H-imidazol-2-yl)piperidine
CID 133448393
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
CID 97332344
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 133360955
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The IUPAC name of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane (CID 133454425) is 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane is COc1cc(N2CCCC(N3CCCCCC3)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane?
The InChIKey is PTHIFHKFPDWEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-25-18-12-16(17(22(23)24)11-15(18)19)21-10-6-7-14(13-21)20-8-4-2-3-5-9-20/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane?
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane has a molecular weight of 351.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane is sourced from PubChem (CID 133454425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).