(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

C25H31FN6O3 — CID 26143337

IUPAC(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
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN6O3/c1-16(2)31-12-21(35-14-19-5-7-20(26)8-6-19)11-30(13-24(31)34)23(33)10-9-22-17(3)29-25-27-15-28-32(25)18(22)4/h5-8,15-16,21H,9-14H2,1-4H3/t21-/m1/s1
InChIKeyPLKBHJCZFWLEBV-OAQYLSRUSA-N
MW482.56 g/mol
LogP2.48
Rot. Bonds7

About (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

(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 (PubChem CID 26143337) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26143337
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Name(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
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2ccc(F)cc2)C1
InChIInChI=1S/C25H31FN6O3/c1-16(2)31-12-21(35-14-19-5-7-20(26)8-6-19)11-30(13-24(31)34)23(33)10-9-22-17(3)29-25-27-15-28-32(25)18(22)4/h5-8,15-16,21H,9-14H2,1-4H3/t21-/m1/s1
InChIKeyPLKBHJCZFWLEBV-OAQYLSRUSA-N
XLogP2.48
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45163291
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
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153001
6-[(4-fluorophenyl)methoxy]-4-(1H-indole-2-carbonyl)-1-propan-2-yl-1,4-diazepan-2-one
CID 45161024
(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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46654351
4-[(3R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136816938
1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155494122
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 172655937
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]propan-1-one
CID 46970165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N(C(C)C)C[C@H](OCc2ccc(F)cc2)C1.
What is the InChIKey of (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?
The InChIKey is PLKBHJCZFWLEBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-16(2)31-12-21(35-14-19-5-7-20(26)8-6-19)11-30(13-24(31)34)23(33)10-9-22-17(3)29-25-27-15-28-32(25)18(22)4/h5-8,15-16,21H,9-14H2,1-4H3/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26143337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).