1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one

C22H28N2O3 — CID 126770107

IUPAC1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCNC(=O)CC2c2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-16(2)27-21-13-19(26-3)10-9-18(21)15-24-12-11-23-22(25)14-20(24)17-7-5-4-6-8-17/h4-10,13,16,20H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyIYRKLBPORGDCKP-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.55
Rot. Bonds6

About 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one

1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 126770107) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID126770107
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCNC(=O)CC2c2ccccc2)c(OC(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-16(2)27-21-13-19(26-3)10-9-18(21)15-24-12-11-23-22(25)14-20(24)17-7-5-4-6-8-17/h4-10,13,16,20H,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyIYRKLBPORGDCKP-UHFFFAOYSA-N
XLogP3.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856014
(S)-N-(4-((4,4-Dimethylcyclohexyl)oxy)-5-fluoro-2-methoxybenzyl)pyrrolidine-2-carboxamide
CID 46830177
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4882752
[4-(3-Methoxyphenoxy)-3-(methylaminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24947752
7-(2,6-Dimethoxyphenyl)-1-(4-(trifluoromethoxy)benzyl)azepan-2-one
CID 69080890
6-(2,6-Dimethoxyphenyl)-1-(4-propoxybenzyl)piperidin-2-one
CID 69085230
US9872852, Example 174
CID 117941803
US9850225, Example 1335
CID 118434657
1-[4-[(2,4-Dimethoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 1112833
(2S)-2-amino-4-[(2,4-dimethoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
CID 11473127
N-cyclohexyl-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24793158
N-cyclobutyl-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817360

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one (CID 126770107) is 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one is COc1ccc(CN2CCNC(=O)CC2c2ccccc2)c(OC(C)C)c1.
What is the InChIKey of 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is IYRKLBPORGDCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(2)27-21-13-19(26-3)10-9-18(21)15-24-12-11-23-22(25)14-20(24)17-7-5-4-6-8-17/h4-10,13,16,20H,11-12,14-15H2,1-3H3,(H,23,25).
What are the key properties of 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one?
1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 368.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 126770107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).