2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one

C22H19FN6O3 — CID 30858076

IUPAC2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C22H19FN6O3/c23-15-4-3-5-16(12-15)29-21(24-25-26-29)14-27-8-10-28(11-9-27)22(31)20-13-18(30)17-6-1-2-7-19(17)32-20/h1-7,12-13H,8-11,14H2
InChIKeyNBFWDNXVHFYTFA-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.87
Rot. Bonds4

About 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one

2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 30858076) has the molecular formula C22H19FN6O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
PubChem CID30858076
Molecular FormulaC22H19FN6O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C22H19FN6O3/c23-15-4-3-5-16(12-15)29-21(24-25-26-29)14-27-8-10-28(11-9-27)22(31)20-13-18(30)17-6-1-2-7-19(17)32-20/h1-7,12-13H,8-11,14H2
InChIKeyNBFWDNXVHFYTFA-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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Related Compounds

(2-bromophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937567
(2,5-dichlorophenyl)-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937577
ethyl 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937494
2-ethyl-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 30937464
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]chromen-4-one
CID 9081959
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937667
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340397
N-(3,4-dichlorophenyl)-4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340359
1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one (CID 30858076) is 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is NBFWDNXVHFYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c23-15-4-3-5-16(12-15)29-21(24-25-26-29)14-27-8-10-28(11-9-27)22(31)20-13-18(30)17-6-1-2-7-19(17)32-20/h1-7,12-13H,8-11,14H2.
What are the key properties of 2-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one?
2-[4-[[1-(3-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-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 30858076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).