1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

C22H27N3O2 — CID 42484485

IUPAC1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(=O)N(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)19-8-6-18(7-9-19)21(27)24-12-10-20(26)25(14-13-24)16-17-5-4-11-23-15-17/h4-9,11,15H,10,12-14,16H2,1-3H3
InChIKeyBNDVJJSJKAQKMM-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.25
Rot. Bonds3

About 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 42484485) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID42484485
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(=O)N(Cc3cccnc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-22(2,3)19-8-6-18(7-9-19)21(27)24-12-10-20(26)25(14-13-24)16-17-5-4-11-23-15-17/h4-9,11,15H,10,12-14,16H2,1-3H3
InChIKeyBNDVJJSJKAQKMM-UHFFFAOYSA-N
XLogP3.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
4-tert-butyl-N-[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 134035755
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
N-(4-tert-butylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184031
1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
CID 6098260
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
CID 26360657
8-(3,5-dimethylbenzoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131680168
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 42484485) is 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(Cc3cccnc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is BNDVJJSJKAQKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,3)19-8-6-18(7-9-19)21(27)24-12-10-20(26)25(14-13-24)16-17-5-4-11-23-15-17/h4-9,11,15H,10,12-14,16H2,1-3H3.
What are the key properties of 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 365.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 42484485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).