2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one

C22H19FN6O3 — CID 30857965

IUPAC2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19FN6O3/c23-15-5-7-16(8-6-15)29-21(24-25-26-29)14-27-9-11-28(12-10-27)22(31)20-13-18(30)17-3-1-2-4-19(17)32-20/h1-8,13H,9-12,14H2
InChIKeyKJIDGJVUALZAAK-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one

2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 30857965) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
PubChem CID30857965
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19FN6O3/c23-15-5-7-16(8-6-15)29-21(24-25-26-29)14-27-9-11-28(12-10-27)22(31)20-13-18(30)17-3-1-2-4-19(17)32-20/h1-8,13H,9-12,14H2
InChIKeyKJIDGJVUALZAAK-UHFFFAOYSA-N
XLogP1.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one (CID 30857965) is 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is KJIDGJVUALZAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-15-5-7-16(8-6-15)29-21(24-25-26-29)14-27-9-11-28(12-10-27)22(31)20-13-18(30)17-3-1-2-4-19(17)32-20/h1-8,13H,9-12,14H2.
What are the key properties of 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one has a molecular weight of 434.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 30857965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).