[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid

C11H15FN4O5 — CID 118269931

IUPAC[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1[C@H]1CC[C@@H](NC(=O)O)[C@@H](F)CO1
InChIInChI=1S/C11H15FN4O5/c1-15-10(8(4-13-15)16(19)20)9-3-2-7(14-11(17)18)6(12)5-21-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,17,18)/t6-,7+,9+/m0/s1
InChIKeyCRKBNBAXLJAQGI-LKEWCRSYSA-N
MW302.26 g/mol
LogP1.15
Rot. Bonds3

About [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid

[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid (PubChem CID 118269931) has the molecular formula C11H15FN4O5 and a molecular weight of 302.26 g/mol. Its IUPAC name is [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
PubChem CID118269931
Molecular FormulaC11H15FN4O5
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
SMILESCn1ncc([N+](=O)[O-])c1[C@H]1CC[C@@H](NC(=O)O)[C@@H](F)CO1
InChIInChI=1S/C11H15FN4O5/c1-15-10(8(4-13-15)16(19)20)9-3-2-7(14-11(17)18)6(12)5-21-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,17,18)/t6-,7+,9+/m0/s1
InChIKeyCRKBNBAXLJAQGI-LKEWCRSYSA-N
XLogP1.15
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
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-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
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid?
The IUPAC name of [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid (CID 118269931) is [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid?
The canonical SMILES for [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid is Cn1ncc([N+](=O)[O-])c1[C@H]1CC[C@@H](NC(=O)O)[C@@H](F)CO1.
What is the InChIKey of [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid?
The InChIKey is CRKBNBAXLJAQGI-LKEWCRSYSA-N. The full InChI is InChI=1S/C11H15FN4O5/c1-15-10(8(4-13-15)16(19)20)9-3-2-7(14-11(17)18)6(12)5-21-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,17,18)/t6-,7+,9+/m0/s1.
What are the key properties of [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid?
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid has a molecular weight of 302.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid is sourced from PubChem (CID 118269931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).