4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one

C23H28N2O3 — CID 6098296

IUPAC4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1cccc(CC(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-18-6-5-9-20(14-18)16-23(28)24-11-10-22(27)25(13-12-24)21(17-26)15-19-7-3-2-4-8-19/h2-9,14,21,26H,10-13,15-17H2,1H3
InChIKeyVJEDPJIJNXKKLG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.20
Rot. Bonds6

About 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one

4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 6098296) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
PubChem CID6098296
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
SMILESCc1cccc(CC(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-18-6-5-9-20(14-18)16-23(28)24-11-10-22(27)25(13-12-24)21(17-26)15-19-7-3-2-4-8-19/h2-9,14,21,26H,10-13,15-17H2,1H3
InChIKeyVJEDPJIJNXKKLG-UHFFFAOYSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818889
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propanamide
CID 110750502
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one (CID 6098296) is 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one is Cc1cccc(CC(=O)N2CCC(=O)N(C(CO)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is VJEDPJIJNXKKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-18-6-5-9-20(14-18)16-23(28)24-11-10-22(27)25(13-12-24)21(17-26)15-19-7-3-2-4-8-19/h2-9,14,21,26H,10-13,15-17H2,1H3.
What are the key properties of 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one?
4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 380.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenylpropan-2-yl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6098296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).