4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

C21H26N2O3 — CID 24761279

IUPAC4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-26-19-9-7-17(8-10-19)15-22-12-11-21(25)23(14-13-22)20(16-24)18-5-3-2-4-6-18/h2-10,20,24H,11-16H2,1H3/t20-/m1/s1
InChIKeyFTMHQABDFQQUIH-HXUWFJFHSA-N
MW354.45 g/mol
LogP2.46
Rot. Bonds6

About 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24761279) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24761279
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O3/c1-26-19-9-7-17(8-10-19)15-22-12-11-21(25)23(14-13-22)20(16-24)18-5-3-2-4-6-18/h2-10,20,24H,11-16H2,1H3/t20-/m1/s1
InChIKeyFTMHQABDFQQUIH-HXUWFJFHSA-N
XLogP2.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 132609385
(2R)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 137632769
N-[(4-methoxyphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 164851920
4-(1-Hydroxy-3-phenylpropan-2-yl)-1-(4-methoxybenzoyl)-1,4-diazepan-5-one
CID 6098300
2-(azepan-1-yl)-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 9291878
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-[(4-methoxyphenyl)methyl]carbamate
CID 9547747
(R)-(1-benzyl-4-(4-methoxybenzyl)piperazin-2-yl)methanol
CID 10087782
(6Z)-1-amyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746455
(1S,2S,5R)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 23730716
(1R,2R,5S)-6-benzyl-8-(4-methoxybenzyl)-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 23730717
(1S,2R,5R)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 23730949
(1R,2S,5S)-6-benzyl-8-[(4-methoxyphenyl)methyl]-6,8-diazabicyclo[3.2.2]nonan-2-ol
CID 23730950

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 24761279) is 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCC(=O)N([C@H](CO)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is FTMHQABDFQQUIH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-19-9-7-17(8-10-19)15-22-12-11-21(25)23(14-13-22)20(16-24)18-5-3-2-4-6-18/h2-10,20,24H,11-16H2,1H3/t20-/m1/s1.
What are the key properties of 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 354.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-hydroxy-1-phenylethyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).