4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C19H18FN7O — CID 53383688

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN7O/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17-18-22-23-24-27(18)16-4-2-1-3-15(16)21-19(17)28/h1-8,17H,9-12H2,(H,21,28)
InChIKeyBOJIPVVGFYQAFQ-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.62
Rot. Bonds2

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383688) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383688
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN7O/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17-18-22-23-24-27(18)16-4-2-1-3-15(16)21-19(17)28/h1-8,17H,9-12H2,(H,21,28)
InChIKeyBOJIPVVGFYQAFQ-UHFFFAOYSA-N
XLogP1.62
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383683
4-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383695
4-[4-[6-(Trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383696
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[Benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383701
8,9-Dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383702
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
4-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383687
4-[4-(4-Methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383690
4-[4-(2-Morpholin-4-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383694
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383693

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383688) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is BOJIPVVGFYQAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O/c20-13-5-7-14(8-6-13)25-9-11-26(12-10-25)17-18-22-23-24-27(18)16-4-2-1-3-15(16)21-19(17)28/h1-8,17H,9-12H2,(H,21,28).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 379.40 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).