tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate

C16H27FN6O4 — CID 152631457

IUPACtert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)OC(C)(C)C)CC(C)(F)C1
InChIInChI=1S/C16H27FN6O4/c1-15(2,3)27-14(24)20-19-11-6-7-22(10-16(4,17)8-11)13-12(23(25)26)9-18-21(13)5/h9,11,19H,6-8,10H2,1-5H3,(H,20,24)
InChIKeyZDPUALKEWCPFAY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate

tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate (PubChem CID 152631457) has the molecular formula C16H27FN6O4 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
PubChem CID152631457
Molecular FormulaC16H27FN6O4
Molecular Weight386.43 g/mol
Exact Mass386.21
IUPAC Nametert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)OC(C)(C)C)CC(C)(F)C1
InChIInChI=1S/C16H27FN6O4/c1-15(2,3)27-14(24)20-19-11-6-7-22(10-16(4,17)8-11)13-12(23(25)26)9-18-21(13)5/h9,11,19H,6-8,10H2,1-5H3,(H,20,24)
InChIKeyZDPUALKEWCPFAY-UHFFFAOYSA-N
XLogP2.05
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

tert-butyl N-[(8R,9S)-8-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)-5-azaspiro[2.6]nonan-9-yl]carbamate
CID 89484198
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
CID 175286055
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
tert-butyl N-[[4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methyl]carbamate
CID 86680146
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411098
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate (CID 152631457) is tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate is Cn1ncc([N+](=O)[O-])c1N1CCC(NNC(=O)OC(C)(C)C)CC(C)(F)C1.
What is the InChIKey of tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate?
The InChIKey is ZDPUALKEWCPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN6O4/c1-15(2,3)27-14(24)20-19-11-6-7-22(10-16(4,17)8-11)13-12(23(25)26)9-18-21(13)5/h9,11,19H,6-8,10H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate?
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate has a molecular weight of 386.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate is sourced from PubChem (CID 152631457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).