N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide

C14H13FN6O2 — CID 170434724

IUPACN-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide
SMILESO=C=Nc1cc(F)c(C(=O)NC2CCCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H13FN6O2/c15-11-6-9(16-7-22)5-10(13-18-20-21-19-13)12(11)14(23)17-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,23)(H,18,19,20,21)
InChIKeyARJMXINBJZADKG-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.65
Rot. Bonds4

About N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide

N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide (PubChem CID 170434724) has the molecular formula C14H13FN6O2 and a molecular weight of 316.30 g/mol. Its IUPAC name is N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide
PubChem CID170434724
Molecular FormulaC14H13FN6O2
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC NameN-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide
SMILESO=C=Nc1cc(F)c(C(=O)NC2CCCC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C14H13FN6O2/c15-11-6-9(16-7-22)5-10(13-18-20-21-19-13)12(11)14(23)17-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,23)(H,18,19,20,21)
InChIKeyARJMXINBJZADKG-UHFFFAOYSA-N
XLogP1.65
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide (CID 170434724) is N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide is O=C=Nc1cc(F)c(C(=O)NC2CCCC2)c(-c2nn[nH]n2)c1.
What is the InChIKey of N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide?
The InChIKey is ARJMXINBJZADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O2/c15-11-6-9(16-7-22)5-10(13-18-20-21-19-13)12(11)14(23)17-8-3-1-2-4-8/h5-6,8H,1-4H2,(H,17,23)(H,18,19,20,21).
What are the key properties of N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide?
N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide has a molecular weight of 316.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-fluoro-4-isocyanato-6-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 170434724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).