(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C23H24FN5O3S — CID 92509533

IUPAC(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCOCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1
InChIInChI=1S/C23H24FN5O3S/c1-32-15-14-28-20(16-9-11-25-12-10-16)26-27-23(28)33-19-4-2-3-13-29(22(19)31)21(30)17-5-7-18(24)8-6-17/h5-12,19H,2-4,13-15H2,1H3/t19-/m1/s1
InChIKeyLRSCSDYBWMLEEA-LJQANCHMSA-N
MW469.54 g/mol
LogP3.44
Rot. Bonds7

About (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 92509533) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID92509533
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCOCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1
InChIInChI=1S/C23H24FN5O3S/c1-32-15-14-28-20(16-9-11-25-12-10-16)26-27-23(28)33-19-4-2-3-13-29(22(19)31)21(30)17-5-7-18(24)8-6-17/h5-12,19H,2-4,13-15H2,1H3/t19-/m1/s1
InChIKeyLRSCSDYBWMLEEA-LJQANCHMSA-N
XLogP3.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 4786202
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
3-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 4787945
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
N-cyclohexyl-N-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780473
N-(cyclohexylmethyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112842436
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
(3R)-1-(4-fluorobenzoyl)-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 135928312
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8852860

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 92509533) is (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is COCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1.
What is the InChIKey of (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is LRSCSDYBWMLEEA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-32-15-14-28-20(16-9-11-25-12-10-16)26-27-23(28)33-19-4-2-3-13-29(22(19)31)21(30)17-5-7-18(24)8-6-17/h5-12,19H,2-4,13-15H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
(3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 469.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorobenzoyl)-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 92509533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).