(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C28H32N12O2 — CID 139080339

IUPAC(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1.O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1
InChIInChI=1S/2C14H16N6O/c2*21-14-12(19-8-4-1-5-9-19)13-16-17-18-20(13)11-7-3-2-6-10(11)15-14/h2*2-3,6-7,12H,1,4-5,8-9H2,(H,15,21)/t2*12-/m00/s1
InChIKeyJUACQTRRLRMAFV-ILSZIBLNSA-N
MW568.65 g/mol
LogP2.28
Rot. Bonds2

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

(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 139080339) has the molecular formula C28H32N12O2 and a molecular weight of 568.65 g/mol. Its IUPAC name is (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID139080339
Molecular FormulaC28H32N12O2
Molecular Weight568.65 g/mol
Exact Mass568.28
IUPAC Name(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1.O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1
InChIInChI=1S/2C14H16N6O/c2*21-14-12(19-8-4-1-5-9-19)13-16-17-18-20(13)11-7-3-2-6-10(11)15-14/h2*2-3,6-7,12H,1,4-5,8-9H2,(H,15,21)/t2*12-/m00/s1
InChIKeyJUACQTRRLRMAFV-ILSZIBLNSA-N
XLogP2.28
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

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-Fluorophenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383688
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
1-cyclohexyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-one;2-(1-cyclohexyl-5-oxo-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl)-N-phenyl-N-propan-2-ylacetamide
CID 161650070
4-(4-Benzylpiperidin-1-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 102451605
4-Piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 102451610
(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 139080340

Frequently Asked Questions

What is the IUPAC name of (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 139080339) is (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1.O=C1Nc2ccccc2-n2nnnc2[C@@H]1N1CCCCC1.
What is the InChIKey of (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is JUACQTRRLRMAFV-ILSZIBLNSA-N. The full InChI is InChI=1S/2C14H16N6O/c2*21-14-12(19-8-4-1-5-9-19)13-16-17-18-20(13)11-7-3-2-6-10(11)15-14/h2*2-3,6-7,12H,1,4-5,8-9H2,(H,15,21)/t2*12-/m00/s1.
What are the key properties of (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
(4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 568.65 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-piperidin-1-yl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 139080339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).