5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole

C21H23N5O2 — CID 17418366

IUPAC5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2CN2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23N5O2/c1-2-6-17(7-3-1)26-21(22-23-24-26)15-25-11-4-8-18(25)16-9-10-19-20(14-16)28-13-5-12-27-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyVIRRWLQPULLRBW-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.16
Rot. Bonds4

About 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole

5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole (PubChem CID 17418366) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
PubChem CID17418366
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2CN2CCCC2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23N5O2/c1-2-6-17(7-3-1)26-21(22-23-24-26)15-25-11-4-8-18(25)16-9-10-19-20(14-16)28-13-5-12-27-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2
InChIKeyVIRRWLQPULLRBW-UHFFFAOYSA-N
XLogP3.16
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole with MolForge

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
CID 51110432
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
CID 9108489
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088555
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
CID 133286987
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 41138804
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 27074389

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole?
The IUPAC name of 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole (CID 17418366) is 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole is c1ccc(-n2nnnc2CN2CCCC2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole?
The InChIKey is VIRRWLQPULLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-6-17(7-3-1)26-21(22-23-24-26)15-25-11-4-8-18(25)16-9-10-19-20(14-16)28-13-5-12-27-19/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2.
What are the key properties of 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole?
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole has a molecular weight of 377.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole is sourced from PubChem (CID 17418366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).