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

C15H23FN4O5 — CID 118270554

IUPACtert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)[C@H](F)CO1
InChIInChI=1S/C15H23FN4O5/c1-15(2,3)25-14(21)18-10-5-6-12(24-8-9(10)16)13-11(20(22)23)7-17-19(13)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,18,21)/t9-,10?,12?/m1/s1
InChIKeyBMHSXWRRGGOCRL-GRZMOONWSA-N
MW358.37 g/mol
LogP2.41
Rot. Bonds3

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

tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (PubChem CID 118270554) has the molecular formula C15H23FN4O5 and a molecular weight of 358.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
PubChem CID118270554
Molecular FormulaC15H23FN4O5
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Nametert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)[C@H](F)CO1
InChIInChI=1S/C15H23FN4O5/c1-15(2,3)25-14(21)18-10-5-6-12(24-8-9(10)16)13-11(20(22)23)7-17-19(13)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,18,21)/t9-,10?,12?/m1/s1
InChIKeyBMHSXWRRGGOCRL-GRZMOONWSA-N
XLogP2.41
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
CID 162596289
[(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
tert-butyl N-[5-(methoxymethyl)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 142770505
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
CID 90085177

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (CID 118270554) is tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)[C@H](F)CO1.
What is the InChIKey of tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The InChIKey is BMHSXWRRGGOCRL-GRZMOONWSA-N. The full InChI is InChI=1S/C15H23FN4O5/c1-15(2,3)25-14(21)18-10-5-6-12(24-8-9(10)16)13-11(20(22)23)7-17-19(13)4/h7,9-10,12H,5-6,8H2,1-4H3,(H,18,21)/t9-,10?,12?/m1/s1.
What are the key properties of tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate has a molecular weight of 358.37 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is sourced from PubChem (CID 118270554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).