1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one

C25H32N2O3 — CID 6098260

IUPAC1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)21-11-9-20(10-12-21)24(30)26-14-13-23(29)27(16-15-26)22(18-28)17-19-7-5-4-6-8-19/h4-12,22,28H,13-18H2,1-3H3
InChIKeyJCQGIWPWMPJQBA-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.26
Rot. Bonds5

About 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one

1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one (PubChem CID 6098260) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
PubChem CID6098260
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)21-11-9-20(10-12-21)24(30)26-14-13-23(29)27(16-15-26)22(18-28)17-19-7-5-4-6-8-19/h4-12,22,28H,13-18H2,1-3H3
InChIKeyJCQGIWPWMPJQBA-UHFFFAOYSA-N
XLogP3.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 6098296
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-(4-tert-butylbenzoyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 42484485
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
CID 110708986
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(4-benzylpiperidin-1-yl)-[1-(4-tert-butylbenzoyl)piperidin-4-yl]methanone
CID 3411231
(4-tert-butylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 113074817
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one (CID 6098260) is 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one is CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one?
The InChIKey is JCQGIWPWMPJQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,3)21-11-9-20(10-12-21)24(30)26-14-13-23(29)27(16-15-26)22(18-28)17-19-7-5-4-6-8-19/h4-12,22,28H,13-18H2,1-3H3.
What are the key properties of 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one?
1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one has a molecular weight of 408.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzoyl)-4-(1-hydroxy-3-phenylpropan-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 6098260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).