4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

C26H32N2O4 — CID 45160969

IUPAC4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OC)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,30)14-13-20-5-7-21(8-6-20)15-27-17-24(32-4)18-28(25(29)19-27)16-22-9-11-23(31-3)12-10-22/h5-12,24,30H,15-19H2,1-4H3
InChIKeyBCLPZIGGZVUPQB-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.68
Rot. Bonds6

About 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 45160969) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID45160969
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OC)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,30)14-13-20-5-7-21(8-6-20)15-27-17-24(32-4)18-28(25(29)19-27)16-22-9-11-23(31-3)12-10-22/h5-12,24,30H,15-19H2,1-4H3
InChIKeyBCLPZIGGZVUPQB-UHFFFAOYSA-N
XLogP2.68
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 74233411
4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 118757642
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
N,N-diethyl-2-[[1-[(4-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 45163292
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
N,N-diethyl-2-[[(6R)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228343
N,N-diethyl-2-[[(6S)-4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26228345
N,N-diethyl-2-[[(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26225891
N-(3-amino-2,2-dimethylpropyl)-1-[(4-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 119657051
6-hydroxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one;hydrochloride
CID 122540096
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 45160969) is 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(CN2CC(OC)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cc1.
What is the InChIKey of 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is BCLPZIGGZVUPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,30)14-13-20-5-7-21(8-6-20)15-27-17-24(32-4)18-28(25(29)19-27)16-22-9-11-23(31-3)12-10-22/h5-12,24,30H,15-19H2,1-4H3.
What are the key properties of 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 436.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45160969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).