1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

C21H23F3N4O4 — CID 45162664

IUPAC1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cnccn2)CC1=O
InChIInChI=1S/C21H23F3N4O4/c1-14(2)28-11-17(31-13-15-3-5-16(6-4-15)32-21(22,23)24)10-27(12-19(28)29)20(30)18-9-25-7-8-26-18/h3-9,14,17H,10-13H2,1-2H3
InChIKeyUTQLDFPNZSUTGV-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.65
Rot. Bonds6

About 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (PubChem CID 45162664) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
PubChem CID45162664
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cnccn2)CC1=O
InChIInChI=1S/C21H23F3N4O4/c1-14(2)28-11-17(31-13-15-3-5-16(6-4-15)32-21(22,23)24)10-27(12-19(28)29)20(30)18-9-25-7-8-26-18/h3-9,14,17H,10-13H2,1-2H3
InChIKeyUTQLDFPNZSUTGV-UHFFFAOYSA-N
XLogP2.65
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26228502
(6R)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26134284
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512
(6S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26141579
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
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
6-[(4-fluorophenyl)methoxy]-4-(1H-indole-2-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161024
6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161390
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
CID 37039688

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The IUPAC name of 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (CID 45162664) is 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.
What is the SMILES notation for 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The canonical SMILES for 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is CC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)c2cnccn2)CC1=O.
What is the InChIKey of 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The InChIKey is UTQLDFPNZSUTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-14(2)28-11-17(31-13-15-3-5-16(6-4-15)32-21(22,23)24)10-27(12-19(28)29)20(30)18-9-25-7-8-26-18/h3-9,14,17H,10-13H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one has a molecular weight of 452.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is sourced from PubChem (CID 45162664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).