benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate

C21H17FN6O2 — CID 73014119

IUPACbenzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate
SMILESCn1nnc(-c2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3F)cn2)n1
InChIInChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
InChIKeyGIBJIBYBOVNDET-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.83
Rot. Bonds5

About benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate

benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate (PubChem CID 73014119) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate
PubChem CID73014119
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Namebenzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate
SMILESCn1nnc(-c2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3F)cn2)n1
InChIInChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
InChIKeyGIBJIBYBOVNDET-UHFFFAOYSA-N
XLogP3.83
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate (CID 73014119) is benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate is Cn1nnc(-c2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3F)cn2)n1.
What is the InChIKey of benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate?
The InChIKey is GIBJIBYBOVNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29).
What are the key properties of benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate?
benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate has a molecular weight of 404.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 73014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).