7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C13H15N5O2 — CID 136840365

IUPAC7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESc1cc2c(cc1C1CCNc3nnnn31)OCCCO2
InChIInChI=1S/C13H15N5O2/c1-6-19-11-3-2-9(8-12(11)20-7-1)10-4-5-14-13-15-16-17-18(10)13/h2-3,8,10H,1,4-7H2,(H,14,15,17)
InChIKeyQYUXCEWZOXDERX-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.24
Rot. Bonds1

About 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 136840365) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID136840365
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESc1cc2c(cc1C1CCNc3nnnn31)OCCCO2
InChIInChI=1S/C13H15N5O2/c1-6-19-11-3-2-9(8-12(11)20-7-1)10-4-5-14-13-15-16-17-18(10)13/h2-3,8,10H,1,4-7H2,(H,14,15,17)
InChIKeyQYUXCEWZOXDERX-UHFFFAOYSA-N
XLogP1.24
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136839843
7-naphthalen-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136840374
7-(4-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137012178
7-(1,3-benzodioxol-5-yl)-2,3-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838104
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpiperazine
CID 82086895
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 17418366
7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136839920
(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135845523
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 51110432

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 136840365) is 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is c1cc2c(cc1C1CCNc3nnnn31)OCCCO2.
What is the InChIKey of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is QYUXCEWZOXDERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-6-19-11-3-2-9(8-12(11)20-7-1)10-4-5-14-13-15-16-17-18(10)13/h2-3,8,10H,1,4-7H2,(H,14,15,17).
What are the key properties of 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 273.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).