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

C19H28FN3O3 — CID 133378915

IUPAC1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
SMILESCOc1cc(N2CCCC(CN3CCCCCC3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H28FN3O3/c1-26-19-12-17(18(23(24)25)11-16(19)20)22-10-6-7-15(14-22)13-21-8-4-2-3-5-9-21/h11-12,15H,2-10,13-14H2,1H3
InChIKeyWGBABKYXCJUNOG-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.83
Rot. Bonds5

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

1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane (PubChem CID 133378915) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
PubChem CID133378915
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
SMILESCOc1cc(N2CCCC(CN3CCCCCC3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H28FN3O3/c1-26-19-12-17(18(23(24)25)11-16(19)20)22-10-6-7-15(14-22)13-21-8-4-2-3-5-9-21/h11-12,15H,2-10,13-14H2,1H3
InChIKeyWGBABKYXCJUNOG-UHFFFAOYSA-N
XLogP3.83
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.83
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-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 133360955
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
4-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methyl]-2,6-dimethylmorpholine
CID 133447843
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
(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
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-(1H-imidazol-2-yl)piperidine
CID 133448393
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane?
The IUPAC name of 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane (CID 133378915) is 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane is COc1cc(N2CCCC(CN3CCCCCC3)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane?
The InChIKey is WGBABKYXCJUNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-26-19-12-17(18(23(24)25)11-16(19)20)22-10-6-7-15(14-22)13-21-8-4-2-3-5-9-21/h11-12,15H,2-10,13-14H2,1H3.
What are the key properties of 1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane?
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane has a molecular weight of 365.45 g/mol, XLogP of 3.83, 5 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]methyl]azepane is sourced from PubChem (CID 133378915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).