1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone

C21H21N3O3 — CID 110808019

IUPAC1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c1-15-5-2-3-6-17(15)21(26)24-10-4-9-23(11-12-24)20(25)16-7-8-18-19(13-16)27-14-22-18/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyYAJHZLHVADKEMB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.12
Rot. Bonds2

About 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone

1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808019) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808019
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C21H21N3O3/c1-15-5-2-3-6-17(15)21(26)24-10-4-9-23(11-12-24)20(25)16-7-8-18-19(13-16)27-14-22-18/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyYAJHZLHVADKEMB-UHFFFAOYSA-N
XLogP3.12
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802161
4-(1,3-benzoxazole-6-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813679
4-(1,3-benzoxazole-6-carbonyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813680
[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-cyclobutylmethanone
CID 110803826
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110802742
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802576
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110808019) is 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YAJHZLHVADKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-5-2-3-6-17(15)21(26)24-10-4-9-23(11-12-24)20(25)16-7-8-18-19(13-16)27-14-22-18/h2-3,5-8,13-14H,4,9-12H2,1H3.
What are the key properties of 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone?
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).