3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane

C16H22FN3O3 — CID 118639741

IUPAC3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22FN3O3/c1-23-15-11-13(12(17)10-14(15)20(21)22)19-8-4-16(5-9-19)2-6-18-7-3-16/h10-11,18H,2-9H2,1H3
InChIKeySBXLXFGPWQLXDZ-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.71
Rot. Bonds3

About 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane

3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 118639741) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
PubChem CID118639741
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22FN3O3/c1-23-15-11-13(12(17)10-14(15)20(21)22)19-8-4-16(5-9-19)2-6-18-7-3-16/h10-11,18H,2-9H2,1H3
InChIKeySBXLXFGPWQLXDZ-UHFFFAOYSA-N
XLogP2.71
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

7-(2-fluoro-5-methoxy-4-nitrophenyl)-N,N-dimethyl-7-azaspiro[3.5]nonan-2-amine
CID 177085209
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
3-(5-methoxy-2-methyl-4-nitrophenyl)-9-(piperidin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 164853501
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
CID 175549379
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
CID 133448726
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane (CID 118639741) is 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane is COc1cc(N2CCC3(CCNCC3)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is SBXLXFGPWQLXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-23-15-11-13(12(17)10-14(15)20(21)22)19-8-4-16(5-9-19)2-6-18-7-3-16/h10-11,18H,2-9H2,1H3.
What are the key properties of 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane?
3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 323.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 118639741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).