4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol

C21H26FN5O — CID 144851661

IUPAC4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol
SMILESC=CC1=C(C=C)CN(C(c2ccc(O)cc2F)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H26FN5O/c1-6-14-10-11-26(13-15(14)7-2)19(17-9-8-16(28)12-18(17)22)20-23-24-25-27(20)21(3,4)5/h6-9,12,19,28H,1-2,10-11,13H2,3-5H3
InChIKeyBOJYPKMHCBCALR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.74
Rot. Bonds5

About 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol

4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol (PubChem CID 144851661) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol.

Molecular Properties

Compound Name4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol
PubChem CID144851661
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol
SMILESC=CC1=C(C=C)CN(C(c2ccc(O)cc2F)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C21H26FN5O/c1-6-14-10-11-26(13-15(14)7-2)19(17-9-8-16(28)12-18(17)22)20-23-24-25-27(20)21(3,4)5/h6-9,12,19,28H,1-2,10-11,13H2,3-5H3
InChIKeyBOJYPKMHCBCALR-UHFFFAOYSA-N
XLogP3.74
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol?
The IUPAC name of 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol (CID 144851661) is 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol.
What is the SMILES notation for 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol?
The canonical SMILES for 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol is C=CC1=C(C=C)CN(C(c2ccc(O)cc2F)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol?
The InChIKey is BOJYPKMHCBCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-6-14-10-11-26(13-15(14)7-2)19(17-9-8-16(28)12-18(17)22)20-23-24-25-27(20)21(3,4)5/h6-9,12,19,28H,1-2,10-11,13H2,3-5H3.
What are the key properties of 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol?
4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol has a molecular weight of 383.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-3-fluorophenol is sourced from PubChem (CID 144851661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).