N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine

C17H17N5O2 — CID 133286987

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
SMILESc1ccc(-n2nnnc2NCc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17N5O2/c1-2-5-14(6-3-1)22-17(19-20-21-22)18-12-13-7-8-15-16(11-13)24-10-4-9-23-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19,21)
InChIKeyJZBDVHBWBANFNO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.44
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine (PubChem CID 133286987) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
PubChem CID133286987
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine
SMILESc1ccc(-n2nnnc2NCc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H17N5O2/c1-2-5-14(6-3-1)22-17(19-20-21-22)18-12-13-7-8-15-16(11-13)24-10-4-9-23-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19,21)
InChIKeyJZBDVHBWBANFNO-UHFFFAOYSA-N
XLogP2.44
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-1-phenyltetrazol-5-amine
CID 9023675
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-phenyltetrazole
CID 9108489
N-[(5-methylthiophen-2-yl)methyl]-1-phenyltetrazol-5-amine
CID 47281703
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 17418366
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941
N-[[(2S)-oxolan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 8001539
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-ethyl-1,3,4-thiadiazol-2-amine
CID 107647555
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2H-tetrazol-5-amine
CID 17057745
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine (CID 133286987) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine is c1ccc(-n2nnnc2NCc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine?
The InChIKey is JZBDVHBWBANFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-5-14(6-3-1)22-17(19-20-21-22)18-12-13-7-8-15-16(11-13)24-10-4-9-23-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19,21).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine has a molecular weight of 323.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-phenyltetrazol-5-amine is sourced from PubChem (CID 133286987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).