4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one

C18H29N3O — CID 134595619

IUPAC4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N(c2ccc(C(C)(C)C)nc2)CC1
InChIInChI=1S/C18H29N3O/c1-14(2)13-20-9-8-17(22)21(11-10-20)15-6-7-16(19-12-15)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySFCUSPBJSHKVQU-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.07
Rot. Bonds3

About 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one

4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 134595619) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID134595619
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCC(=O)N(c2ccc(C(C)(C)C)nc2)CC1
InChIInChI=1S/C18H29N3O/c1-14(2)13-20-9-8-17(22)21(11-10-20)15-6-7-16(19-12-15)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySFCUSPBJSHKVQU-UHFFFAOYSA-N
XLogP3.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-tert-butyl-3-pyridinyl)-4-(2-hydroxypropyl)piperazin-2-one
CID 134595637
1-(6-tert-butyl-3-pyridinyl)-4-methylpiperazin-2-one
CID 134595424
4-(6-tert-butyl-3-pyridinyl)-3-oxopiperazine-1-carbaldehyde
CID 134595464
4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
CID 139539044
1-(6-amino-3-pyridinyl)azepan-2-one;4-(6-amino-3-pyridinyl)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-diazepan-5-one
CID 157313113
1-butan-2-yl-4-(6-methyl-3-pyridinyl)-1,4-diazepan-5-one
CID 134406487
2-(6-tert-butyl-3-pyridinyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
CID 134595640
4-(2,2-dimethylpropyl)-1-(6-iodo-3-pyridinyl)piperazin-2-one
CID 134601378
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
4-methylbenzenesulfonic acid;1-(2-methylpropyl)piperidin-4-one
CID 173108914
(1R)-1-[5-[4-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]ethanamine
CID 83122532
1-[4-(2-methylpropylamino)phenyl]pyrrolidin-2-one
CID 43679619

Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one (CID 134595619) is 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCC(=O)N(c2ccc(C(C)(C)C)nc2)CC1.
What is the InChIKey of 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is SFCUSPBJSHKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)13-20-9-8-17(22)21(11-10-20)15-6-7-16(19-12-15)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one?
4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 303.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 134595619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).