(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

C22H26F3N3O3 — CID 26228502

IUPAC(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(Cc2cccnc2)CC1=O
InChIInChI=1S/C22H26F3N3O3/c1-16(2)28-13-20(12-27(14-21(28)29)11-18-4-3-9-26-10-18)30-15-17-5-7-19(8-6-17)31-22(23,24)25/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1
InChIKeyYUUDGKAYCDSMEN-HXUWFJFHSA-N
MW437.46 g/mol
LogP3.62
Rot. Bonds7

About (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (PubChem CID 26228502) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
PubChem CID26228502
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(Cc2cccnc2)CC1=O
InChIInChI=1S/C22H26F3N3O3/c1-16(2)28-13-20(12-27(14-21(28)29)11-18-4-3-9-26-10-18)30-15-17-5-7-19(8-6-17)31-22(23,24)25/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1
InChIKeyYUUDGKAYCDSMEN-HXUWFJFHSA-N
XLogP3.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26141579
1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
CID 26138380
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-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
(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
1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45165087
6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45164574
4-(furan-3-ylmethyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45163898
4-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 45161438
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26232070

Frequently Asked Questions

What is the IUPAC name of (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (CID 26228502) is (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(Cc2cccnc2)CC1=O.
What is the InChIKey of (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The InChIKey is YUUDGKAYCDSMEN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-16(2)28-13-20(12-27(14-21(28)29)11-18-4-3-9-26-10-18)30-15-17-5-7-19(8-6-17)31-22(23,24)25/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1.
What are the key properties of (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one has a molecular weight of 437.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is sourced from PubChem (CID 26228502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).