N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide

C20H20Cl2N6O2 — CID 123634243

IUPACN-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
SMILESO=C(NCC1CNCCOC1c1ccc(Cl)c(Cl)c1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H20Cl2N6O2/c21-16-5-4-12(9-17(16)22)18-15(10-23-6-7-30-18)11-24-20(29)14-3-1-2-13(8-14)19-25-27-28-26-19/h1-5,8-9,15,18,23H,6-7,10-11H2,(H,24,29)(H,25,26,27,28)
InChIKeyNXSCVHSYKKBKLJ-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.88
Rot. Bonds5

About N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide

N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide (PubChem CID 123634243) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
PubChem CID123634243
Molecular FormulaC20H20Cl2N6O2
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
SMILESO=C(NCC1CNCCOC1c1ccc(Cl)c(Cl)c1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H20Cl2N6O2/c21-16-5-4-12(9-17(16)22)18-15(10-23-6-7-30-18)11-24-20(29)14-3-1-2-13(8-14)19-25-27-28-26-19/h1-5,8-9,15,18,23H,6-7,10-11H2,(H,24,29)(H,25,26,27,28)
InChIKeyNXSCVHSYKKBKLJ-UHFFFAOYSA-N
XLogP2.88
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-4H-1,2-oxazol-3-yl)benzamide
CID 159219870
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzamide
CID 137159225
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469

Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide (CID 123634243) is N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide is O=C(NCC1CNCCOC1c1ccc(Cl)c(Cl)c1)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide?
The InChIKey is NXSCVHSYKKBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2/c21-16-5-4-12(9-17(16)22)18-15(10-23-6-7-30-18)11-24-20(29)14-3-1-2-13(8-14)19-25-27-28-26-19/h1-5,8-9,15,18,23H,6-7,10-11H2,(H,24,29)(H,25,26,27,28).
What are the key properties of N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide?
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide has a molecular weight of 447.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 123634243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).