tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate

C15H20F2N4O5 — CID 162596289

IUPACtert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
SMILESCn1ncc([N+](=O)[O-])c1[C@@H]1CCC(=NC(=O)OC(C)(C)C)C(F)(F)CO1
InChIInChI=1S/C15H20F2N4O5/c1-14(2,3)26-13(22)19-11-6-5-10(25-8-15(11,16)17)12-9(21(23)24)7-18-20(12)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyHOWMNOKUOZHFKA-JTQLQIEISA-N
MW374.34 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate

tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate (PubChem CID 162596289) has the molecular formula C15H20F2N4O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
PubChem CID162596289
Molecular FormulaC15H20F2N4O5
Molecular Weight374.34 g/mol
Exact Mass374.14
IUPAC Nametert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
SMILESCn1ncc([N+](=O)[O-])c1[C@@H]1CCC(=NC(=O)OC(C)(C)C)C(F)(F)CO1
InChIInChI=1S/C15H20F2N4O5/c1-14(2,3)26-13(22)19-11-6-5-10(25-8-15(11,16)17)12-9(21(23)24)7-18-20(12)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyHOWMNOKUOZHFKA-JTQLQIEISA-N
XLogP3.19
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate?
The IUPAC name of tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate (CID 162596289) is tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate is Cn1ncc([N+](=O)[O-])c1[C@@H]1CCC(=NC(=O)OC(C)(C)C)C(F)(F)CO1.
What is the InChIKey of tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate?
The InChIKey is HOWMNOKUOZHFKA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F2N4O5/c1-14(2,3)26-13(22)19-11-6-5-10(25-8-15(11,16)17)12-9(21(23)24)7-18-20(12)4/h7,10H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate?
tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate has a molecular weight of 374.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate is sourced from PubChem (CID 162596289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).