6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one

C21H23FN6O3 — CID 45160810

IUPAC6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(F)cc2)CN(C(=O)c2nc3ncccn3n2)CC1=O
InChIInChI=1S/C21H23FN6O3/c1-14(2)27-11-17(31-13-15-4-6-16(22)7-5-15)10-26(12-18(27)29)20(30)19-24-21-23-8-3-9-28(21)25-19/h3-9,14,17H,10-13H2,1-2H3
InChIKeyOSKMKSBNAKLLOX-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.54
Rot. Bonds5

About 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one

6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 45160810) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one
PubChem CID45160810
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(F)cc2)CN(C(=O)c2nc3ncccn3n2)CC1=O
InChIInChI=1S/C21H23FN6O3/c1-14(2)27-11-17(31-13-15-4-6-16(22)7-5-15)10-26(12-18(27)29)20(30)19-24-21-23-8-3-9-28(21)25-19/h3-9,14,17H,10-13H2,1-2H3
InChIKeyOSKMKSBNAKLLOX-UHFFFAOYSA-N
XLogP1.54
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-fluorophenyl)methoxy]-4-(1H-indole-2-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161024
(6R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 26143337
(6S)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 26143336
1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
1-[(4-methoxyphenyl)methyl]-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-2-one
CID 28872391
(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161390
(2-ethoxyphenyl)-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methanone
CID 53034644
[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-(4-methylphenyl)methanone
CID 53034640

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one (CID 45160810) is 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one is CC(C)N1CC(OCc2ccc(F)cc2)CN(C(=O)c2nc3ncccn3n2)CC1=O.
What is the InChIKey of 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is OSKMKSBNAKLLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14(2)27-11-17(31-13-15-4-6-16(22)7-5-15)10-26(12-18(27)29)20(30)19-24-21-23-8-3-9-28(21)25-19/h3-9,14,17H,10-13H2,1-2H3.
What are the key properties of 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one?
6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 426.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45160810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).