1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C22H24N6O2 — CID 78865874

IUPAC1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIInChI=1S/C22H24N6O2/c1-17-4-2-5-19(14-17)22(30)27-11-3-10-26(12-13-27)21(29)15-18-6-8-20(9-7-18)28-16-23-24-25-28/h2,4-9,14,16H,3,10-13,15H2,1H3
InChIKeyDZRISXGLZXNLLB-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.89
Rot. Bonds4

About 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 78865874) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID78865874
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIInChI=1S/C22H24N6O2/c1-17-4-2-5-19(14-17)22(30)27-11-3-10-26(12-13-27)21(29)15-18-6-8-20(9-7-18)28-16-23-24-25-28/h2,4-9,14,16H,3,10-13,15H2,1H3
InChIKeyDZRISXGLZXNLLB-UHFFFAOYSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 55631974
1-[4-(3-methylphenoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 70767696
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
2-[4-(tetrazol-1-yl)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78858538
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 78865874) is 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is Cc1cccc(C(=O)N2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is DZRISXGLZXNLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-17-4-2-5-19(14-17)22(30)27-11-3-10-26(12-13-27)21(29)15-18-6-8-20(9-7-18)28-16-23-24-25-28/h2,4-9,14,16H,3,10-13,15H2,1H3.
What are the key properties of 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 404.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 78865874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).