N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide

C22H24ClN7O3 — CID 55628324

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H24ClN7O3/c23-17-13-19-20(33-12-4-11-32-19)14-18(17)24-21(31)15-28-7-9-29(10-8-28)22-25-26-27-30(22)16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H,24,31)
InChIKeyUFZGNGVFWOGDII-UHFFFAOYSA-N
MW469.93 g/mol
LogP2.24
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide (PubChem CID 55628324) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
PubChem CID55628324
Molecular FormulaC22H24ClN7O3
Molecular Weight469.93 g/mol
Exact Mass469.16
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C22H24ClN7O3/c23-17-13-19-20(33-12-4-11-32-19)14-18(17)24-21(31)15-28-7-9-29(10-8-28)22-25-26-27-30(22)16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H,24,31)
InChIKeyUFZGNGVFWOGDII-UHFFFAOYSA-N
XLogP2.24
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 55601224
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 51119848
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
N-(3-fluorophenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 9338225
N-benzyl-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 26041068
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
CID 63337234
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 33020655
N-(4-tert-butylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 33451759
N-(4-methylsulfonylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55601214
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30729320
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972373
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55649044

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide (CID 55628324) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnnn2-c2ccccc2)CC1)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
The InChIKey is UFZGNGVFWOGDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c23-17-13-19-20(33-12-4-11-32-19)14-18(17)24-21(31)15-28-7-9-29(10-8-28)22-25-26-27-30(22)16-5-2-1-3-6-16/h1-3,5-6,13-14H,4,7-12,15H2,(H,24,31).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide has a molecular weight of 469.93 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).