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

C19H30N2O3 — CID 24761317

IUPAC4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3/c1-15(2)12-17(14-22)21-11-10-20(9-8-19(21)23)13-16-4-6-18(24-3)7-5-16/h4-7,15,17,22H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyRHMJTBZVILEWKY-KRWDZBQOSA-N
MW334.46 g/mol
LogP2.14
Rot. Bonds7

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

4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24761317) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID24761317
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O3/c1-15(2)12-17(14-22)21-11-10-20(9-8-19(21)23)13-16-4-6-18(24-3)7-5-16/h4-7,15,17,22H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyRHMJTBZVILEWKY-KRWDZBQOSA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 24761317) is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCC(=O)N([C@H](CO)CC(C)C)CC2)cc1.
What is the InChIKey of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RHMJTBZVILEWKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-15(2)12-17(14-22)21-11-10-20(9-8-19(21)23)13-16-4-6-18(24-3)7-5-16/h4-7,15,17,22H,8-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 334.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).