4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

C22H26FN5O — CID 144576758

IUPAC4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
SMILESCCCC(CC)Oc1nc2c(c(-c3cccc(F)c3)c1-c1nn[nH]n1)CCCC2
InChIInChI=1S/C22H26FN5O/c1-3-8-16(4-2)29-22-20(21-25-27-28-26-21)19(14-9-7-10-15(23)13-14)17-11-5-6-12-18(17)24-22/h7,9-10,13,16H,3-6,8,11-12H2,1-2H3,(H,25,26,27,28)
InChIKeyPYUDPHSHLMAYBG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.90
Rot. Bonds7

About 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline (PubChem CID 144576758) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
PubChem CID144576758
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
SMILESCCCC(CC)Oc1nc2c(c(-c3cccc(F)c3)c1-c1nn[nH]n1)CCCC2
InChIInChI=1S/C22H26FN5O/c1-3-8-16(4-2)29-22-20(21-25-27-28-26-21)19(14-9-7-10-15(23)13-14)17-11-5-6-12-18(17)24-22/h7,9-10,13,16H,3-6,8,11-12H2,1-2H3,(H,25,26,27,28)
InChIKeyPYUDPHSHLMAYBG-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline (CID 144576758) is 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline is CCCC(CC)Oc1nc2c(c(-c3cccc(F)c3)c1-c1nn[nH]n1)CCCC2.
What is the InChIKey of 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is PYUDPHSHLMAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-3-8-16(4-2)29-22-20(21-25-27-28-26-21)19(14-9-7-10-15(23)13-14)17-11-5-6-12-18(17)24-22/h7,9-10,13,16H,3-6,8,11-12H2,1-2H3,(H,25,26,27,28).
What are the key properties of 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline?
4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 395.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 144576758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).